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methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

ChemBase ID: 321370
Molecular Formular: C22H27FN2O4
Molecular Mass: 402.4591832
Monoisotopic Mass: 402.19548557
SMILES and InChIs

SMILES:
c12c(c(cc(=O)n1CCN(CC2)CC(C)C)OCc1ccc(F)cc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)CC(C)C
InChI:
InChI=1S/C22H27FN2O4/c1-15(2)13-24-9-8-18-21(22(27)28-3)19(12-20(26)25(18)11-10-24)29-14-16-4-6-17(23)7-5-16/h4-7,12,15H,8-11,13-14H2,1-3H3
InChIKey:
CPOKRUCVYKROQI-UHFFFAOYSA-N

Cite this record

CBID:321370 http://www.chembase.cn/molecule-321370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
IUPAC Traditional name
methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
Synonyms
methyl 9-[(4-fluorobenzyl)oxy]-3-isobutyl-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11140342 external link Add to cart
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) 0.16127552  LogD (pH = 7.4) 1.9258854 
Log P 2.6324553  Molar Refractivity 110.913 cm3
Polarizability 41.72565 Å3 Polar Surface Area 59.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.71  LOG S -3.22 
Polar Surface Area 60.77 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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