6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

C19H16N2O — CID 54070128

IUPAC6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
SMILESCc1ccc2nc3c(c(=O)n2c1)CCC3=Cc1ccccc1
InChIInChI=1S/C19H16N2O/c1-13-7-10-17-20-18-15(11-14-5-3-2-4-6-14)8-9-16(18)19(22)21(17)12-13/h2-7,10-12H,8-9H2,1H3
InChIKeyMFVVEVAMGSGAOU-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.49
Rot. Bonds1

About 6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (PubChem CID 54070128) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is 6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.

Molecular Properties

Compound Name6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
PubChem CID54070128
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
SMILESCc1ccc2nc3c(c(=O)n2c1)CCC3=Cc1ccccc1
InChIInChI=1S/C19H16N2O/c1-13-7-10-17-20-18-15(11-14-5-3-2-4-6-14)8-9-16(18)19(22)21(17)12-13/h2-7,10-12H,8-9H2,1H3
InChIKeyMFVVEVAMGSGAOU-UHFFFAOYSA-N
XLogP3.49
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxo-6-(pyridin-2-ylmethylidene)-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid
CID 54495797
12-chloro-6-[(3-methoxyphenyl)methylidene]-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 56624646
4-[(2,3-dimethoxyphenyl)methylidene]-8-methyl-2,3-dihydro-1H-pyrido[2,1-b]quinazolin-11-one
CID 56607096
6-[(2-methoxyphenyl)methylidene]-2-oxo-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylic acid
CID 56631792
(6E)-6-(1,3-benzodioxol-5-ylmethylidene)-12-chloro-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 70491285
(Z)-3-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-1,3-diphenylprop-2-en-1-one
CID 15321695
methyl 4-[(2-methoxyphenyl)methylidene]-11-oxo-2,3-dihydro-1H-pyrido[2,1-b]quinazoline-8-carboxylate
CID 151991831
2-chloro-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 58357524
3-hydroxy-7-methyl-2-(5-phenyl-1,3-oxazol-2-yl)pyrido[1,2-a]pyrimidin-4-one
CID 135993608
(E)-1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-phenylprop-2-en-1-one
CID 171652295
N-benzyl-2-hydroxy-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 136790825
ethyl 2-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)amino]acetate
CID 808619

Frequently Asked Questions

What is the IUPAC name of 6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The IUPAC name of 6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (CID 54070128) is 6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.
What is the SMILES notation for 6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The canonical SMILES for 6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is Cc1ccc2nc3c(c(=O)n2c1)CCC3=Cc1ccccc1.
What is the InChIKey of 6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
The InChIKey is MFVVEVAMGSGAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O/c1-13-7-10-17-20-18-15(11-14-5-3-2-4-6-14)8-9-16(18)19(22)21(17)12-13/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?
6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one has a molecular weight of 288.35 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylidene-12-methyl-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is sourced from PubChem (CID 54070128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).