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9-methoxy-10-(pyrrolidine-1-carbonyl)-3-(quinolin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

ChemBase ID: 320095
Molecular Formular: C25H28N4O3
Molecular Mass: 432.51482
Monoisotopic Mass: 432.21614078
SMILES and InChIs

SMILES:
c1(c2n(c(=O)cc1OC)CCN(Cc1c3c(nccc3)ccc1)CC2)C(=O)N1CCCC1
Canonical SMILES:
COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1cccc2c1cccn2
InChI:
InChI=1S/C25H28N4O3/c1-32-22-16-23(30)29-15-14-27(17-18-6-4-8-20-19(18)7-5-10-26-20)13-9-21(29)24(22)25(31)28-11-2-3-12-28/h4-8,10,16H,2-3,9,11-15,17H2,1H3
InChIKey:
BZQCVDUMUKOMHP-UHFFFAOYSA-N

Cite this record

CBID:320095 http://www.chembase.cn/molecule-320095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-methoxy-10-(pyrrolidine-1-carbonyl)-3-(quinolin-5-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
IUPAC Traditional name
9-methoxy-10-(pyrrolidine-1-carbonyl)-3-(quinolin-5-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
Synonyms
9-methoxy-10-(1-pyrrolidinylcarbonyl)-3-(5-quinolinylmethyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.2902995  LogD (pH = 7.4) 0.45868555 
Log P 1.0700845  Molar Refractivity 125.2612 cm3
Polarizability 48.372646 Å3 Polar Surface Area 65.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.54  LOG S -2.85 
Polar Surface Area 67.67 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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