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10-methoxy-1H,2H,3H,4H,5H-[1,4]diazepino[6,5-c]quinolin-5-one
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ChemBase ID:
120187
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Molecular Formular:
C13H13N3O2
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Molecular Mass:
243.26122
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Monoisotopic Mass:
243.10077667
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SMILES and InChIs
SMILES:
c12c(c3c(nc2)ccc(c3)OC)NCCNC1=O
Canonical SMILES:
COc1ccc2c(c1)c1NCCNC(=O)c1cn2
InChI:
InChI=1S/C13H13N3O2/c1-18-8-2-3-11-9(6-8)12-10(7-16-11)13(17)15-5-4-14-12/h2-3,6-7,14H,4-5H2,1H3,(H,15,17)
InChIKey:
IIRUTJXADXZUOJ-UHFFFAOYSA-N
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Cite this record
CBID:120187 http://www.chembase.cn/molecule-120187.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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10-methoxy-1H,2H,3H,4H,5H-[1,4]diazepino[6,5-c]quinolin-5-one
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IUPAC Traditional name
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10-methoxy-1H,2H,3H,4H-[1,4]diazepino[6,5-c]quinolin-5-one
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Synonyms
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10-methoxy-3,4-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-5(2H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.595528
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.11309354
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LogD (pH = 7.4)
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0.8706074
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Log P
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0.9987987
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Molar Refractivity
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68.6424 cm3
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Polarizability
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26.377539 Å3
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Polar Surface Area
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63.25 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent