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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

ChemBase ID: 322004
Molecular Formular: C27H28FN3O5
Molecular Mass: 493.5267232
Monoisotopic Mass: 493.20129923
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

Cite this record

CBID:322004 http://www.chembase.cn/molecule-322004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11227173 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.412296  H Acceptors
H Donor LogD (pH = 5.5) 0.19143441 
LogD (pH = 7.4) 1.5285268  Log P 1.6632639 
Molar Refractivity 134.6886 cm3 Polarizability 50.557617 Å3
Polar Surface Area 80.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.35  LOG S -4.53 
Polar Surface Area 82.03 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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