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methyl 3-(2,5-difluorobenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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ChemBase ID:
350101
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Molecular Formular:
C24H21F2N3O5
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Molecular Mass:
469.4374464
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Monoisotopic Mass:
469.14492723
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1c(ccc(c1)F)F)CC2)OCc1cnccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(F)ccc1F
InChI:
InChI=1S/C24H21F2N3O5/c1-33-24(32)22-19-6-8-28(23(31)17-11-16(25)4-5-18(17)26)9-10-29(19)21(30)12-20(22)34-14-15-3-2-7-27-13-15/h2-5,7,11-13H,6,8-10,14H2,1H3
InChIKey:
IOYQXCNQHUMYMP-UHFFFAOYSA-N
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Cite this record
CBID:350101 http://www.chembase.cn/molecule-350101.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 3-(2,5-difluorobenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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IUPAC Traditional name
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methyl 3-(2,5-difluorobenzoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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Synonyms
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methyl 3-(2,5-difluorobenzoyl)-7-oxo-9-(3-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.3345127
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LogD (pH = 7.4)
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1.3934312
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Log P
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1.3942505
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Molar Refractivity
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120.17 cm3
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Polarizability
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44.181305 Å3
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Polar Surface Area
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89.04 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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0
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Log P
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1.66
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LOG S
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-4.61
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Polar Surface Area
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90.73 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