10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C16H14ClN3O — CID 653420

IUPAC10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1[nH]n2c(=O)c3c(nc2c1-c1ccc(Cl)cc1)CCC3
InChIInChI=1S/C16H14ClN3O/c1-9-14(10-5-7-11(17)8-6-10)15-18-13-4-2-3-12(13)16(21)20(15)19-9/h5-8,19H,2-4H2,1H3
InChIKeyRSWQWXRGEAJFMC-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.14
Rot. Bonds1

About 10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 653420) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID653420
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1[nH]n2c(=O)c3c(nc2c1-c1ccc(Cl)cc1)CCC3
InChIInChI=1S/C16H14ClN3O/c1-9-14(10-5-7-11(17)8-6-10)15-18-13-4-2-3-12(13)16(21)20(15)19-9/h5-8,19H,2-4H2,1H3
InChIKeyRSWQWXRGEAJFMC-UHFFFAOYSA-N
XLogP3.14
TPSA50.16 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 ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 653420) is 10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is Cc1[nH]n2c(=O)c3c(nc2c1-c1ccc(Cl)cc1)CCC3.
What is the InChIKey of 10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is RSWQWXRGEAJFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-9-14(10-5-7-11(17)8-6-10)15-18-13-4-2-3-12(13)16(21)20(15)19-9/h5-8,19H,2-4H2,1H3.
What are the key properties of 10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 299.76 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 653420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).