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2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethan-1-one

ChemBase ID: 360196
Molecular Formular: C22H27ClN4O2
Molecular Mass: 414.92838
Monoisotopic Mass: 414.1822538
SMILES and InChIs

SMILES:
N1(CC(=O)N2CCN(Cc3ncccc3)CC2)Cc2c(OC(C1)C)ccc(c2)Cl
Canonical SMILES:
CC1CN(CC(=O)N2CCN(CC2)Cc2ccccn2)Cc2c(O1)ccc(c2)Cl
InChI:
InChI=1S/C22H27ClN4O2/c1-17-13-26(14-18-12-19(23)5-6-21(18)29-17)16-22(28)27-10-8-25(9-11-27)15-20-4-2-3-7-24-20/h2-7,12,17H,8-11,13-16H2,1H3
InChIKey:
CJHWHFXLSFHTQC-UHFFFAOYSA-N

Cite this record

CBID:360196 http://www.chembase.cn/molecule-360196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethan-1-one
IUPAC Traditional name
2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
Synonyms
7-chloro-2-methyl-4-{2-oxo-2-[4-(2-pyridinylmethyl)-1-piperazinyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

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) 1.2221525  LogD (pH = 7.4) 2.1333432 
Log P 2.159851  Molar Refractivity 114.0023 cm3
Polarizability 44.615093 Å3 Polar Surface Area 48.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.87  LOG S -1.6 
Polar Surface Area 48.91 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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