3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one

C20H17N3O2 — CID 157263798

IUPAC3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
SMILESCC1CN(c2ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc3c2)C1
InChIInChI=1S/C20H17N3O2/c1-12-10-23(11-12)14-7-6-13-8-15(20(24)25-18(13)9-14)19-21-16-4-2-3-5-17(16)22-19/h2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyKJVGYWFTYQUUHT-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.79
Rot. Bonds2

About 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one

3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one (PubChem CID 157263798) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
PubChem CID157263798
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
SMILESCC1CN(c2ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc3c2)C1
InChIInChI=1S/C20H17N3O2/c1-12-10-23(11-12)14-7-6-13-8-15(20(24)25-18(13)9-14)19-21-16-4-2-3-5-17(16)22-19/h2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyKJVGYWFTYQUUHT-UHFFFAOYSA-N
XLogP3.79
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-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

3-(1H-benzimidazol-2-yl)-7-[di(propan-2-yl)amino]chromen-2-one
CID 142605433
3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 146405991
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one
CID 139430953
3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one
CID 17078675
3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one
CID 3465479
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 71621549
7-(3,5-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 123206233
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
CID 123296157
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane
CID 143816258

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one (CID 157263798) is 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one is CC1CN(c2ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc3c2)C1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one?
The InChIKey is KJVGYWFTYQUUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-12-10-23(11-12)14-7-6-13-8-15(20(24)25-18(13)9-14)19-21-16-4-2-3-5-17(16)22-19/h2-9,12H,10-11H2,1H3,(H,21,22).
What are the key properties of 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one?
3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one has a molecular weight of 331.38 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one is sourced from PubChem (CID 157263798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).