2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one

C16H12ClN3O — CID 14423221

IUPAC2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one
SMILESO=c1c2c(n(-c3cccc(Cl)c3)c3nccnc13)CCC2
InChIInChI=1S/C16H12ClN3O/c17-10-3-1-4-11(9-10)20-13-6-2-5-12(13)15(21)14-16(20)19-8-7-18-14/h1,3-4,7-9H,2,5-6H2
InChIKeyAVELJFQWBSVDAS-UHFFFAOYSA-N
MW297.75 g/mol
LogP2.92
Rot. Bonds1

About 2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one

2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one (PubChem CID 14423221) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one
PubChem CID14423221
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one
SMILESO=c1c2c(n(-c3cccc(Cl)c3)c3nccnc13)CCC2
InChIInChI=1S/C16H12ClN3O/c17-10-3-1-4-11(9-10)20-13-6-2-5-12(13)15(21)14-16(20)19-8-7-18-14/h1,3-4,7-9H,2,5-6H2
InChIKeyAVELJFQWBSVDAS-UHFFFAOYSA-N
XLogP2.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
The IUPAC name of 2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one (CID 14423221) is 2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one.
What is the SMILES notation for 2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
The canonical SMILES for 2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one is O=c1c2c(n(-c3cccc(Cl)c3)c3nccnc13)CCC2.
What is the InChIKey of 2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
The InChIKey is AVELJFQWBSVDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-10-3-1-4-11(9-10)20-13-6-2-5-12(13)15(21)14-16(20)19-8-7-18-14/h1,3-4,7-9H,2,5-6H2.
What are the key properties of 2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one has a molecular weight of 297.75 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one is sourced from PubChem (CID 14423221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).