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5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-11-ol
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ChemBase ID:
170920
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Molecular Formular:
C18H20N2O
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Molecular Mass:
280.3642
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Monoisotopic Mass:
280.15756327
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SMILES and InChIs
SMILES:
C1c2c(N3C(c4c1cc(cc4)O)CN(CC3)C)cccc2
Canonical SMILES:
Oc1ccc2c(c1)Cc1ccccc1N1C2CN(C)CC1
InChI:
InChI=1S/C18H20N2O/c1-19-8-9-20-17-5-3-2-4-13(17)10-14-11-15(21)6-7-16(14)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3
InChIKey:
IDQNTICZJWERCI-UHFFFAOYSA-N
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Cite this record
CBID:170920 http://www.chembase.cn/molecule-170920.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-11-ol
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IUPAC Traditional name
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5-methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-11-ol
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Synonyms
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1,2,3,4,10,14b-Hexahydro-2-methyl-dibenzo[c,f]pyrazino[1,2-a]azepin-8-ol
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8-Hydroxymianserin
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8-Hydroxy Mianserin
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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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9.508869
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.218225
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LogD (pH = 7.4)
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3.4289334
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Log P
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3.5276322
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Molar Refractivity
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86.4796 cm3
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Polarizability
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32.721867 Å3
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Polar Surface Area
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26.71 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
- • Evans, P., et al.: J. Physiol., 318, 99 (1981)
- • Hahn, M., et al.: J. Med. Chem., 38, 2080 (1981)
- • Hirashima, A., et al.: Bioorg. Med. Chem., 6, 903 (1981)
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PATENTS
PATENTS
PubChem Patent
Google Patent