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methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(1R,2S)-2-propylcyclopropanecarbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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ChemBase ID:
340477
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Molecular Formular:
C26H31FN2O5
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Molecular Mass:
470.5331432
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Monoisotopic Mass:
470.22170032
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(C(=O)[C@@H]1C[C@@H]1CCC)CC2)OCCc1c(F)cccc1)C(=O)OC
Canonical SMILES:
CCC[C@H]1C[C@H]1C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1ccccc1F
InChI:
InChI=1S/C26H31FN2O5/c1-3-6-18-15-19(18)25(31)28-11-9-21-24(26(32)33-2)22(16-23(30)29(21)13-12-28)34-14-10-17-7-4-5-8-20(17)27/h4-5,7-8,16,18-19H,3,6,9-15H2,1-2H3/t18-,19+/m0/s1
InChIKey:
JETYXHRTNNUMPD-RBUKOAKNSA-N
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Cite this record
CBID:340477 http://www.chembase.cn/molecule-340477.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(1R,2S)-2-propylcyclopropanecarbonyl]-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 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(1R,2S)-2-propylcyclopropanecarbonyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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Synonyms
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methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-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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4
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H Donor
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0
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LogD (pH = 5.5)
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2.8596597
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LogD (pH = 7.4)
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2.8596604
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Log P
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2.8596604
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Molar Refractivity
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127.3448 cm3
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Polarizability
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48.004986 Å3
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Polar Surface Area
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76.15 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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0
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Log P
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3.47
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LOG S
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-5.79
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Polar Surface Area
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77.84 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent