11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one

C22H17N5O — CID 11850015

IUPAC11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCc1nn(Cc2ccccc2)c(=O)c2ncn3nc(-c4ccccc4)cc3c12
InChIInChI=1S/C22H17N5O/c1-15-20-19-12-18(17-10-6-3-7-11-17)25-27(19)14-23-21(20)22(28)26(24-15)13-16-8-4-2-5-9-16/h2-12,14H,13H2,1H3
InChIKeySGZFBLCNGYGISG-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.46
Rot. Bonds3

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

11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (PubChem CID 11850015) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
PubChem CID11850015
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
SMILESCc1nn(Cc2ccccc2)c(=O)c2ncn3nc(-c4ccccc4)cc3c12
InChIInChI=1S/C22H17N5O/c1-15-20-19-12-18(17-10-6-3-7-11-17)25-27(19)14-23-21(20)22(28)26(24-15)13-16-8-4-2-5-9-16/h2-12,14H,13H2,1H3
InChIKeySGZFBLCNGYGISG-UHFFFAOYSA-N
XLogP3.46
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The IUPAC name of 11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one (CID 11850015) is 11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one.
What is the SMILES notation for 11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The canonical SMILES for 11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is Cc1nn(Cc2ccccc2)c(=O)c2ncn3nc(-c4ccccc4)cc3c12.
What is the InChIKey of 11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
The InChIKey is SGZFBLCNGYGISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-15-20-19-12-18(17-10-6-3-7-11-17)25-27(19)14-23-21(20)22(28)26(24-15)13-16-8-4-2-5-9-16/h2-12,14H,13H2,1H3.
What are the key properties of 11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one?
11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one has a molecular weight of 367.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-13-methyl-4-phenyl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one is sourced from PubChem (CID 11850015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).