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4-{13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraen-10-yl}aniline
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ChemBase ID:
131156
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Molecular Formular:
C17H17N3O2
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Molecular Mass:
295.33578
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Monoisotopic Mass:
295.1320768
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SMILES and InChIs
SMILES:
CC1Cc2cc3c(cc2C(=NN1)c1ccc(cc1)N)OCO3
Canonical SMILES:
CC1NN=C(c2c(C1)cc1OCOc1c2)c1ccc(cc1)N
InChI:
InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3
InChIKey:
AQTITSBNGSVQNZ-UHFFFAOYSA-N
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Cite this record
CBID:131156 http://www.chembase.cn/molecule-131156.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraen-10-yl}aniline
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IUPAC Traditional name
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4-{13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraen-10-yl}aniline
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Synonyms
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1-(4-Aminophenyl)-4-methyl-7,8-methylenedioxy-3,4-dihydro-5H-2,3-benzodiazepine
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GYKI 52895
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.6159873
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LogD (pH = 7.4)
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2.6231399
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Log P
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2.623232
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Molar Refractivity
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95.6979 cm3
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Polarizability
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32.20879 Å3
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Polar Surface Area
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68.87 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
G120
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Biochem/physiol Actions Selective dopamine uptake inhibitor; antiparkinsonian; antidepressant. Legal Information Sold under exclusive license from the Institute for Drug Research Ltd. Budapest, Hungary. |
PATENTS
PATENTS
PubChem Patent
Google Patent