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3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}propan-1-one

ChemBase ID: 340687
Molecular Formular: C27H31FN4O2S
Molecular Mass: 494.6240432
Monoisotopic Mass: 494.21517547
SMILES and InChIs

SMILES:
n1c(csc1C)CN1CCN(C(=O)CCN2CC(Oc3c(C2)cccc3)c2c(F)cccc2)CC1
Canonical SMILES:
Cc1scc(n1)CN1CCN(CC1)C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
InChI:
InChI=1S/C27H31FN4O2S/c1-20-29-22(19-35-20)17-30-12-14-32(15-13-30)27(33)10-11-31-16-21-6-2-5-9-25(21)34-26(18-31)23-7-3-4-8-24(23)28/h2-9,19,26H,10-18H2,1H3
InChIKey:
LBZGXPDISPXNRP-UHFFFAOYSA-N

Cite this record

CBID:340687 http://www.chembase.cn/molecule-340687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}propan-1-one
IUPAC Traditional name
3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}propan-1-one
Synonyms
2-(2-fluorophenyl)-4-(3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-3-oxopropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13913996 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) 0.5931139  LogD (pH = 7.4) 2.5978727 
Log P 3.3027163  Molar Refractivity 135.7833 cm3
Polarizability 52.438908 Å3 Polar Surface Area 48.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.59  LOG S -3.58 
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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INTERNET

INTERNET

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