10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C22H22N4O3 — CID 128963256

IUPAC10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCC12CC(c3ccccc3O1)C(C(N)=O)C(=O)N2CCn1cnc2ccccc21
InChIInChI=1S/C22H22N4O3/c1-22-12-15(14-6-2-5-9-18(14)29-22)19(20(23)27)21(28)26(22)11-10-25-13-24-16-7-3-4-8-17(16)25/h2-9,13,15,19H,10-12H2,1H3,(H2,23,27)
InChIKeyXIJILCSLMSTYDQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.26
Rot. Bonds4

About 10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 128963256) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID128963256
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCC12CC(c3ccccc3O1)C(C(N)=O)C(=O)N2CCn1cnc2ccccc21
InChIInChI=1S/C22H22N4O3/c1-22-12-15(14-6-2-5-9-18(14)29-22)19(20(23)27)21(28)26(22)11-10-25-13-24-16-7-3-4-8-17(16)25/h2-9,13,15,19H,10-12H2,1H3,(H2,23,27)
InChIKeyXIJILCSLMSTYDQ-UHFFFAOYSA-N
XLogP2.26
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of 10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 128963256) is 10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for 10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for 10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is CC12CC(c3ccccc3O1)C(C(N)=O)C(=O)N2CCn1cnc2ccccc21.
What is the InChIKey of 10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is XIJILCSLMSTYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-22-12-15(14-6-2-5-9-18(14)29-22)19(20(23)27)21(28)26(22)11-10-25-13-24-16-7-3-4-8-17(16)25/h2-9,13,15,19H,10-12H2,1H3,(H2,23,27).
What are the key properties of 10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 128963256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).