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2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
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ChemBase ID:
65500
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Molecular Formular:
C12H9N3O
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Molecular Mass:
211.21936
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Monoisotopic Mass:
211.07456192
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SMILES and InChIs
SMILES:
[nH]1c2c([nH]c(=O)c3c1cccc3)cccn2
Canonical SMILES:
O=c1[nH]c2cccnc2[nH]c2c1cccc2
InChI:
InChI=1S/C12H9N3O/c16-12-8-4-1-2-5-9(8)14-11-10(15-12)6-3-7-13-11/h1-7H,(H,13,14)(H,15,16)
InChIKey:
MIRBIZDDMSFTKY-UHFFFAOYSA-N
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Cite this record
CBID:65500 http://www.chembase.cn/molecule-65500.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
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2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
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IUPAC Traditional name
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2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
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2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
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Synonyms
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5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
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5,6-Dihydro-6-oxo-11H-pyrido-[2,3-b][1,4]benzodiazepine
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5,11-Dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
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CAS Number
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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
Acid pKa
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10.884205
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.1485162
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LogD (pH = 7.4)
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3.2069254
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Log P
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3.2085958
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Molar Refractivity
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62.1763 cm3
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Polarizability
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22.444824 Å3
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Polar Surface Area
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54.02 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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PATENTS
PATENTS
PubChem Patent
Google Patent