5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

C22H17ClN6O2 — CID 71523930

IUPAC5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCOc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(Cl)cc5)c-4ncnc32)cc1
InChIInChI=1S/C22H17ClN6O2/c1-31-17-8-4-14(5-9-17)10-28-13-26-18-19-21(25-12-24-20(18)28)29(22(30)27-19)11-15-2-6-16(23)7-3-15/h2-9,12-13H,10-11H2,1H3
InChIKeyMAHNNMJJLRBDIE-UHFFFAOYSA-N
MW432.87 g/mol
LogP3.25
Rot. Bonds5

About 5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (PubChem CID 71523930) has the molecular formula C22H17ClN6O2 and a molecular weight of 432.87 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
PubChem CID71523930
Molecular FormulaC22H17ClN6O2
Molecular Weight432.87 g/mol
Exact Mass432.11
IUPAC Name5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCOc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(Cl)cc5)c-4ncnc32)cc1
InChIInChI=1S/C22H17ClN6O2/c1-31-17-8-4-14(5-9-17)10-28-13-26-18-19-21(25-12-24-20(18)28)29(22(30)27-19)11-15-2-6-16(23)7-3-15/h2-9,12-13H,10-11H2,1H3
InChIKeyMAHNNMJJLRBDIE-UHFFFAOYSA-N
XLogP3.25
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (CID 71523930) is 5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is COc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(Cl)cc5)c-4ncnc32)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The InChIKey is MAHNNMJJLRBDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O2/c1-31-17-8-4-14(5-9-17)10-28-13-26-18-19-21(25-12-24-20(18)28)29(22(30)27-19)11-15-2-6-16(23)7-3-15/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one has a molecular weight of 432.87 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is sourced from PubChem (CID 71523930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).