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

C23H25N3O3 — CID 25351501

IUPAC3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCn1cnc2ccccc21)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H25N3O3/c27-23(10-12-25-16-24-18-5-1-2-6-20(18)25)26-11-3-7-19(26)17-8-9-21-22(15-17)29-14-4-13-28-21/h1-2,5-6,8-9,15-16,19H,3-4,7,10-14H2/t19-/m1/s1
InChIKeyRDLWNTOVVMWTHP-LJQANCHMSA-N
MW391.47 g/mol
LogP3.95
Rot. Bonds4

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

3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 25351501) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID25351501
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCn1cnc2ccccc21)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H25N3O3/c27-23(10-12-25-16-24-18-5-1-2-6-20(18)25)26-11-3-7-19(26)17-8-9-21-22(15-17)29-14-4-13-28-21/h1-2,5-6,8-9,15-16,19H,3-4,7,10-14H2/t19-/m1/s1
InChIKeyRDLWNTOVVMWTHP-LJQANCHMSA-N
XLogP3.95
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
3-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-8-methylquinazolin-4-one
CID 34467348
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40918909
methyl 1-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxylate
CID 47009240
5-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 39952519
3-(benzimidazol-1-yl)-1-[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124981892
3-(benzimidazol-1-yl)-1-[(2R)-2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]propan-1-one
CID 124957910
3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17408853
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9361021
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one
CID 25356275
4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 41023287

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one (CID 25351501) is 3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCn1cnc2ccccc21)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is RDLWNTOVVMWTHP-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O3/c27-23(10-12-25-16-24-18-5-1-2-6-20(18)25)26-11-3-7-19(26)17-8-9-21-22(15-17)29-14-4-13-28-21/h1-2,5-6,8-9,15-16,19H,3-4,7,10-14H2/t19-/m1/s1.
What are the key properties of 3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one?
3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 391.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 25351501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).