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13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
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ChemBase ID:
170109
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Molecular Formular:
C17H16ClN3O2
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Molecular Mass:
329.78084
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Monoisotopic Mass:
329.09310445
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SMILES and InChIs
SMILES:
O1c2c(C(=Nc3c1ccc(c3)O)N1CCNCC1)cc(cc2)Cl
Canonical SMILES:
Clc1ccc2c(c1)C(=Nc1c(O2)ccc(c1)O)N1CCNCC1
InChI:
InChI=1S/C17H16ClN3O2/c18-11-1-3-15-13(9-11)17(21-7-5-19-6-8-21)20-14-10-12(22)2-4-16(14)23-15/h1-4,9-10,19,22H,5-8H2
InChIKey:
QDWNOKXUZTYVGO-UHFFFAOYSA-N
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Cite this record
CBID:170109 http://www.chembase.cn/molecule-170109.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
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IUPAC Traditional name
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13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
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Synonyms
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2-Chloro-11-(1-piperazinyl)-dibenz[b,f][1,4]oxazepin-8-ol
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8-Hydroxyamoxapin
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8-Hydroxy Amoxapine
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.366324
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.20175715
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LogD (pH = 7.4)
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1.3439792
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Log P
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2.3597598
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Molar Refractivity
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91.7973 cm3
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Polarizability
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34.235485 Å3
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Polar Surface Area
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57.09 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Hansen, E., et al.: Drug Metab. Dispos.,15, 97 (1987)
- • Hansen, E., et al.: Xenobiotica, 25, 1081 (1987)
- • Moody, J., et al.: Drug Metab. Dispos., 27, 1157 (1987)
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PATENTS
PATENTS
PubChem Patent
Google Patent