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3-(2-chloro-4-fluorobenzoyl)-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
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ChemBase ID:
340980
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Molecular Formular:
C22H23ClFN3O4S
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Molecular Mass:
479.9521232
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Monoisotopic Mass:
479.10818313
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SMILES and InChIs
SMILES:
c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(cc(cc1)F)Cl)CC2)C(=O)N1CCSCC1
Canonical SMILES:
COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)c1ccc(cc1Cl)F
InChI:
InChI=1S/C22H23ClFN3O4S/c1-31-18-13-19(28)27-7-6-25(21(29)15-3-2-14(24)12-16(15)23)5-4-17(27)20(18)22(30)26-8-10-32-11-9-26/h2-3,12-13H,4-11H2,1H3
InChIKey:
CHKDGKKPJPWCPH-UHFFFAOYSA-N
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Cite this record
CBID:340980 http://www.chembase.cn/molecule-340980.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2-chloro-4-fluorobenzoyl)-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
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IUPAC Traditional name
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3-(2-chloro-4-fluorobenzoyl)-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
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Synonyms
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3-(2-chloro-4-fluorobenzoyl)-9-methoxy-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one
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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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0.9711308
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LogD (pH = 7.4)
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0.97113335
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Log P
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0.9711334
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Molar Refractivity
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124.5093 cm3
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Polarizability
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45.985275 Å3
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Polar Surface Area
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70.16 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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1.64
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LOG S
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-4.18
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Polar Surface Area
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71.85 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent