11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C14H9ClN6O — CID 66496637

IUPAC11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2nnc3ccnn3c2ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H9ClN6O/c15-10-3-1-9(2-4-10)7-20-8-16-13-12(14(20)22)19-18-11-5-6-17-21(11)13/h1-6,8H,7H2
InChIKeyYAHGMKHIVSTZCV-UHFFFAOYSA-N
MW312.72 g/mol
LogP1.54
Rot. Bonds2

About 11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496637) has the molecular formula C14H9ClN6O and a molecular weight of 312.72 g/mol. Its IUPAC name is 11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496637
Molecular FormulaC14H9ClN6O
Molecular Weight312.72 g/mol
Exact Mass312.05
IUPAC Name11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2nnc3ccnn3c2ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H9ClN6O/c15-10-3-1-9(2-4-10)7-20-8-16-13-12(14(20)22)19-18-11-5-6-17-21(11)13/h1-6,8H,7H2
InChIKeyYAHGMKHIVSTZCV-UHFFFAOYSA-N
XLogP1.54
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

5-(4-chlorophenyl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496776
5-(4-chlorophenyl)-11-(pyridin-2-ylmethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496873
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476445
1-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 6623238
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476651
5-(4-chlorophenyl)-11-(2-hydroxyethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496839
5-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7422939
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
CID 561455
3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869665
5-(4-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496966
4-ethyl-5-(4-fluorophenyl)-11-[(4-methylphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496907

Frequently Asked Questions

What is the IUPAC name of 11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496637) is 11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2nnc3ccnn3c2ncn1Cc1ccc(Cl)cc1.
What is the InChIKey of 11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is YAHGMKHIVSTZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN6O/c15-10-3-1-9(2-4-10)7-20-8-16-13-12(14(20)22)19-18-11-5-6-17-21(11)13/h1-6,8H,7H2.
What are the key properties of 11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 312.72 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-chlorophenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).