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methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[({[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}carbamoyl)methoxy]oxane-2-carboxylate
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ChemBase ID:
160277
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Molecular Formular:
C31H33ClFN3O11
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Molecular Mass:
678.0586232
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Monoisotopic Mass:
677.17876479
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SMILES and InChIs
SMILES:
C(O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)C(=O)NCC1Nc2c(C(=NC1)c1ccccc1F)cc(cc2)Cl
Canonical SMILES:
COC(=O)[C@@H]1O[C@@H](OCC(=O)NCC2CN=C(c3c(N2)ccc(c3)Cl)c2ccccc2F)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C31H33ClFN3O11/c1-15(37)44-26-27(45-16(2)38)29(46-17(3)39)31(47-28(26)30(41)42-4)43-14-24(40)34-12-19-13-35-25(20-7-5-6-8-22(20)33)21-11-18(32)9-10-23(21)36-19/h5-11,19,26-29,31,36H,12-14H2,1-4H3,(H,34,40)/t19?,26-,27-,28-,29+,31+/m0/s1
InChIKey:
LKGOHJNOFILFBY-IYOQDORTSA-N
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Cite this record
CBID:160277 http://www.chembase.cn/molecule-160277.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[({[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}carbamoyl)methoxy]oxane-2-carboxylate
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IUPAC Traditional name
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methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[({[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}carbamoyl)methoxy]oxane-2-carboxylate
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Synonyms
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2-Aminomethyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-13C
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.024117
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H Acceptors
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9
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H Donor
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2
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LogD (pH = 5.5)
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-0.7336736
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LogD (pH = 7.4)
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1.0194238
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Log P
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2.0000272
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Molar Refractivity
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160.1036 cm3
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Polarizability
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62.846367 Å3
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Polar Surface Area
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177.15 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent