11-benzyl-5-[(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

C22H18N6O2 — CID 71523881

IUPAC11-benzyl-5-[(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(Cn2c3ncnc4c(ncn4Cc4ccccc4)c-3nc2=O)cc1
InChIInChI=1S/C22H18N6O2/c1-30-17-9-7-16(8-10-17)12-28-21-19(26-22(28)29)18-20(23-13-24-21)27(14-25-18)11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3
InChIKeyWEVYGXPFTYNTIN-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.59
Rot. Bonds5

About 11-benzyl-5-[(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

11-benzyl-5-[(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 71523881) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 11-benzyl-5-[(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 Name11-benzyl-5-[(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 CID71523881
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name11-benzyl-5-[(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(Cn2c3ncnc4c(ncn4Cc4ccccc4)c-3nc2=O)cc1
InChIInChI=1S/C22H18N6O2/c1-30-17-9-7-16(8-10-17)12-28-21-19(26-22(28)29)18-20(23-13-24-21)27(14-25-18)11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3
InChIKeyWEVYGXPFTYNTIN-UHFFFAOYSA-N
XLogP2.59
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-benzyl-5-[(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 11-benzyl-5-[(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 11-benzyl-5-[(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 71523881) is 11-benzyl-5-[(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 11-benzyl-5-[(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 11-benzyl-5-[(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(Cn2c3ncnc4c(ncn4Cc4ccccc4)c-3nc2=O)cc1.
What is the InChIKey of 11-benzyl-5-[(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 WEVYGXPFTYNTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-30-17-9-7-16(8-10-17)12-28-21-19(26-22(28)29)18-20(23-13-24-21)27(14-25-18)11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3.
What are the key properties of 11-benzyl-5-[(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?
11-benzyl-5-[(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 398.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-[(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 71523881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).