3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

C17H14N2O — CID 59060733

IUPAC3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESCc1ccc(-c2[nH]c3cccc4c3c2CNC4=O)cc1
InChIInChI=1S/C17H14N2O/c1-10-5-7-11(8-6-10)16-13-9-18-17(20)12-3-2-4-14(19-16)15(12)13/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyFVNFFNCZGRTSIZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.39
Rot. Bonds1

About 3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (PubChem CID 59060733) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
PubChem CID59060733
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESCc1ccc(-c2[nH]c3cccc4c3c2CNC4=O)cc1
InChIInChI=1S/C17H14N2O/c1-10-5-7-11(8-6-10)16-13-9-18-17(20)12-3-2-4-14(19-16)15(12)13/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyFVNFFNCZGRTSIZ-UHFFFAOYSA-N
XLogP3.39
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The IUPAC name of 3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (CID 59060733) is 3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.
What is the SMILES notation for 3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The canonical SMILES for 3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is Cc1ccc(-c2[nH]c3cccc4c3c2CNC4=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The InChIKey is FVNFFNCZGRTSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c1-10-5-7-11(8-6-10)16-13-9-18-17(20)12-3-2-4-14(19-16)15(12)13/h2-8,19H,9H2,1H3,(H,18,20).
What are the key properties of 3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one has a molecular weight of 262.31 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is sourced from PubChem (CID 59060733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).