11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H13N5O — CID 30465288

IUPAC11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1cc2c(cnc3ncnn32)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H13N5O/c1-11-7-14-13(8-17-16-18-10-19-21(14)16)15(22)20(11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyIKRFECNJZRMTGB-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.80
Rot. Bonds2

About 11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 30465288) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID30465288
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1cc2c(cnc3ncnn32)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H13N5O/c1-11-7-14-13(8-17-16-18-10-19-21(14)16)15(22)20(11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyIKRFECNJZRMTGB-UHFFFAOYSA-N
XLogP1.80
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 30465288) is 11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1cc2c(cnc3ncnn32)c(=O)n1Cc1ccccc1.
What is the InChIKey of 11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is IKRFECNJZRMTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-11-7-14-13(8-17-16-18-10-19-21(14)16)15(22)20(11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3.
What are the key properties of 11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 291.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-12-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 30465288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).