11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C15H15N5O — CID 118956556

IUPAC11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2cn[nH]c2nc2n1CCN(Cc1ccccc1)C2
InChIInChI=1S/C15H15N5O/c21-15-12-8-16-18-14(12)17-13-10-19(6-7-20(13)15)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,16,18)
InChIKeyPWYNGSVXGLZKJG-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.14
Rot. Bonds2

About 11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 118956556) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID118956556
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2cn[nH]c2nc2n1CCN(Cc1ccccc1)C2
InChIInChI=1S/C15H15N5O/c21-15-12-8-16-18-14(12)17-13-10-19(6-7-20(13)15)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,16,18)
InChIKeyPWYNGSVXGLZKJG-UHFFFAOYSA-N
XLogP1.14
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1-benzylpiperidin-4-yl)amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137271991
11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956261
7-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 90906313
11-[(3-chlorophenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956567
11-[(2-chlorophenyl)methyl]-6-cyclopentyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956305
6-(2-methoxyethyl)-11-[(4-methoxyphenyl)methyl]-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956302
11-[(3-methoxyphenyl)methyl]-6-propyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956464
11-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956474
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidine-6-thiolate
CID 17028102
N-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)methyl]cyclopropanecarboxamide
CID 97471230
(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl)-morpholin-4-ylmethanone
CID 124788247

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 118956556) is 11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is O=c1c2cn[nH]c2nc2n1CCN(Cc1ccccc1)C2.
What is the InChIKey of 11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is PWYNGSVXGLZKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c21-15-12-8-16-18-14(12)17-13-10-19(6-7-20(13)15)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,16,18).
What are the key properties of 11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 281.32 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 118956556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).