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1-[3-(4-fluorophenyl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

ChemBase ID: 470462
Molecular Formular: C24H22FN3O2
Molecular Mass: 403.4487832
Monoisotopic Mass: 403.16960518
SMILES and InChIs

SMILES:
N1(C(=O)CCN(C(=O)c2cc(c3ccc(cc3)F)ccc2)CC1)Cc1cnccc1
Canonical SMILES:
Fc1ccc(cc1)c1cccc(c1)C(=O)N1CCC(=O)N(CC1)Cc1cccnc1
InChI:
InChI=1S/C24H22FN3O2/c25-22-8-6-19(7-9-22)20-4-1-5-21(15-20)24(30)27-12-10-23(29)28(14-13-27)17-18-3-2-11-26-16-18/h1-9,11,15-16H,10,12-14,17H2
InChIKey:
OJWDTTQIYKYJSV-UHFFFAOYSA-N

Cite this record

CBID:470462 http://www.chembase.cn/molecule-470462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(4-fluorophenyl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
IUPAC Traditional name
1-[3-(4-fluorophenyl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
Synonyms
1-[(4'-fluoro-3-biphenylyl)carbonyl]-4-(3-pyridinylmethyl)-1,4-diazepan-5-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 2.6795728  LogD (pH = 7.4) 2.7508373 
Log P 2.7518468  Molar Refractivity 113.1687 cm3
Polarizability 43.970695 Å3 Polar Surface Area 53.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.89  LOG S -3.48 
Polar Surface Area 53.51 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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