10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one

C21H14ClN5O — CID 53304950

IUPAC10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one
SMILESCc1n[nH]c2nc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c(=O)n12
InChIInChI=1S/C21H14ClN5O/c1-12-25-26-21-24-19-18(20(28)27(12)21)16(13-7-9-15(22)10-8-13)11-17(23-19)14-5-3-2-4-6-14/h2-11H,1H3,(H,23,24,26)
InChIKeyKHDVIMGPFPAZKS-UHFFFAOYSA-N
MW387.83 g/mol
LogP4.26
Rot. Bonds2

About 10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one

10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one (PubChem CID 53304950) has the molecular formula C21H14ClN5O and a molecular weight of 387.83 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one.

Molecular Properties

Compound Name10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one
PubChem CID53304950
Molecular FormulaC21H14ClN5O
Molecular Weight387.83 g/mol
Exact Mass387.09
IUPAC Name10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one
SMILESCc1n[nH]c2nc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c(=O)n12
InChIInChI=1S/C21H14ClN5O/c1-12-25-26-21-24-19-18(20(28)27(12)21)16(13-7-9-15(22)10-8-13)11-17(23-19)14-5-3-2-4-6-14/h2-11H,1H3,(H,23,24,26)
InChIKeyKHDVIMGPFPAZKS-UHFFFAOYSA-N
XLogP4.26
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
The IUPAC name of 10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one (CID 53304950) is 10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one.
What is the SMILES notation for 10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
The canonical SMILES for 10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one is Cc1n[nH]c2nc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c(=O)n12.
What is the InChIKey of 10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
The InChIKey is KHDVIMGPFPAZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O/c1-12-25-26-21-24-19-18(20(28)27(12)21)16(13-7-9-15(22)10-8-13)11-17(23-19)14-5-3-2-4-6-14/h2-11H,1H3,(H,23,24,26).
What are the key properties of 10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one has a molecular weight of 387.83 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)-6-methyl-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one is sourced from PubChem (CID 53304950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).