4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one

C16H14ClN3O — CID 21270420

IUPAC4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one
SMILESCC1Cc2ncc3c(=O)n(-c4ccc(Cl)cc4)[nH]c3c2C1
InChIInChI=1S/C16H14ClN3O/c1-9-6-12-14(7-9)18-8-13-15(12)19-20(16(13)21)11-4-2-10(17)3-5-11/h2-5,8-9,19H,6-7H2,1H3
InChIKeyYHCGMMUSHNUVGS-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.10
Rot. Bonds1

About 4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one

4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one (PubChem CID 21270420) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one
PubChem CID21270420
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one
SMILESCC1Cc2ncc3c(=O)n(-c4ccc(Cl)cc4)[nH]c3c2C1
InChIInChI=1S/C16H14ClN3O/c1-9-6-12-14(7-9)18-8-13-15(12)19-20(16(13)21)11-4-2-10(17)3-5-11/h2-5,8-9,19H,6-7H2,1H3
InChIKeyYHCGMMUSHNUVGS-UHFFFAOYSA-N
XLogP3.10
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one?
The IUPAC name of 4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one (CID 21270420) is 4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one is CC1Cc2ncc3c(=O)n(-c4ccc(Cl)cc4)[nH]c3c2C1.
What is the InChIKey of 4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one?
The InChIKey is YHCGMMUSHNUVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-9-6-12-14(7-9)18-8-13-15(12)19-20(16(13)21)11-4-2-10(17)3-5-11/h2-5,8-9,19H,6-7H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one?
4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one has a molecular weight of 299.76 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-11-methyl-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-5-one is sourced from PubChem (CID 21270420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).