1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone

C18H14N6O — CID 91544121

IUPAC1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone
SMILESO=C(CC1=Nc2ncccc2C2=NCCN12)c1ccc2nc[nH]c2c1
InChIInChI=1S/C18H14N6O/c25-15(11-3-4-13-14(8-11)22-10-21-13)9-16-23-17-12(2-1-5-19-17)18-20-6-7-24(16)18/h1-5,8,10H,6-7,9H2,(H,21,22)
InChIKeyLQIXWGXGWZTSJU-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.34
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone

1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone (PubChem CID 91544121) has the molecular formula C18H14N6O and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone
PubChem CID91544121
Molecular FormulaC18H14N6O
Molecular Weight330.35 g/mol
Exact Mass330.12
IUPAC Name1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone
SMILESO=C(CC1=Nc2ncccc2C2=NCCN12)c1ccc2nc[nH]c2c1
InChIInChI=1S/C18H14N6O/c25-15(11-3-4-13-14(8-11)22-10-21-13)9-16-23-17-12(2-1-5-19-17)18-20-6-7-24(16)18/h1-5,8,10H,6-7,9H2,(H,21,22)
InChIKeyLQIXWGXGWZTSJU-UHFFFAOYSA-N
XLogP2.34
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone (CID 91544121) is 1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone is O=C(CC1=Nc2ncccc2C2=NCCN12)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone?
The InChIKey is LQIXWGXGWZTSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O/c25-15(11-3-4-13-14(8-11)22-10-21-13)9-16-23-17-12(2-1-5-19-17)18-20-6-7-24(16)18/h1-5,8,10H,6-7,9H2,(H,21,22).
What are the key properties of 1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone?
1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone has a molecular weight of 330.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-2-(3,6,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-7-yl)ethanone is sourced from PubChem (CID 91544121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).