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162214540 molecular structure
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10-methoxy-1H,2H,3H,4H,5H-[1,4]diazepino[6,5-c]quinolin-5-one

ChemBase ID: 120187
Molecular Formular: C13H13N3O2
Molecular Mass: 243.26122
Monoisotopic Mass: 243.10077667
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

Cite this record

CBID:120187 http://www.chembase.cn/molecule-120187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-methoxy-1H,2H,3H,4H,5H-[1,4]diazepino[6,5-c]quinolin-5-one
IUPAC Traditional name
10-methoxy-1H,2H,3H,4H-[1,4]diazepino[6,5-c]quinolin-5-one
Synonyms
10-methoxy-3,4-dihydro-1H-[1,4]diazepino[6,5-c]quinolin-5(2H)-one
PubChem SID
162214540
PubChem CID
50877389

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50877389 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.595528  H Acceptors
H Donor LogD (pH = 5.5) -0.11309354 
LogD (pH = 7.4) 0.8706074  Log P 0.9987987 
Molar Refractivity 68.6424 cm3 Polarizability 26.377539 Å3
Polar Surface Area 63.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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