[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

C21H21N3O3 — CID 51270082

IUPAC[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N3O3/c25-21(14-8-9-18-19(13-14)27-12-4-11-26-18)24-10-3-7-17(24)20-22-15-5-1-2-6-16(15)23-20/h1-2,5-6,8-9,13,17H,3-4,7,10-12H2,(H,22,23)
InChIKeyNVNSEXVYTHCDMW-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.70
Rot. Bonds2

About [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 51270082) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Name[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID51270082
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N3O3/c25-21(14-8-9-18-19(13-14)27-12-4-11-26-18)24-10-3-7-17(24)20-22-15-5-1-2-6-16(15)23-20/h1-2,5-6,8-9,13,17H,3-4,7,10-12H2,(H,22,23)
InChIKeyNVNSEXVYTHCDMW-UHFFFAOYSA-N
XLogP3.70
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone 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-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 94485229
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 124852211
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 97149553
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51331975
2,3-dihydro-1-benzofuran-5-yl-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 99976246
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 51269960
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
CID 126425803

Frequently Asked Questions

What is the IUPAC name of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 51270082) is [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)N1CCCC1c1nc2ccccc2[nH]1.
What is the InChIKey of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is NVNSEXVYTHCDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(14-8-9-18-19(13-14)27-12-4-11-26-18)24-10-3-7-17(24)20-22-15-5-1-2-6-16(15)23-20/h1-2,5-6,8-9,13,17H,3-4,7,10-12H2,(H,22,23).
What are the key properties of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 363.42 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 51270082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).