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3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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ChemBase ID:
322004
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Molecular Formular:
C27H28FN3O5
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Molecular Mass:
493.5267232
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Monoisotopic Mass:
493.20129923
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCCO2)cc1)OC)C(=O)NCc1cc(F)ccc1
Canonical SMILES:
COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)Cc1ccc2c(c1)OCCO2
InChI:
InChI=1S/C27H28FN3O5/c1-34-24-15-25(32)31-10-9-30(17-19-5-6-22-23(14-19)36-12-11-35-22)8-7-21(31)26(24)27(33)29-16-18-3-2-4-20(28)13-18/h2-6,13-15H,7-12,16-17H2,1H3,(H,29,33)
InChIKey:
FWPPSSQMYGJBPY-UHFFFAOYSA-N
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Cite this record
CBID:322004 http://www.chembase.cn/molecule-322004.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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IUPAC Traditional name
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3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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Synonyms
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3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(3-fluorobenzyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.412296
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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0.19143441
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LogD (pH = 7.4)
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1.5285268
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Log P
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1.6632639
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Molar Refractivity
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134.6886 cm3
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Polarizability
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50.557617 Å3
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Polar Surface Area
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80.34 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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3.35
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LOG S
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-4.53
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Polar Surface Area
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82.03 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent