[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C23H26ClN5O — CID 59568281

IUPAC[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1)N1CCCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C23H26ClN5O/c24-18-9-8-16(15-17(18)22-26-19-5-1-2-6-20(19)27-22)28-11-4-12-29(14-13-28)23(30)21-7-3-10-25-21/h1-2,5-6,8-9,15,21,25H,3-4,7,10-14H2,(H,26,27)/t21-/m1/s1
InChIKeyGFJXWAXJHXEWBG-OAQYLSRUSA-N
MW423.95 g/mol
LogP3.67
Rot. Bonds3

About [4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 59568281) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is [4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID59568281
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESO=C([C@H]1CCCN1)N1CCCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C23H26ClN5O/c24-18-9-8-16(15-17(18)22-26-19-5-1-2-6-20(19)27-22)28-11-4-12-29(14-13-28)23(30)21-7-3-10-25-21/h1-2,5-6,8-9,15,21,25H,3-4,7,10-14H2,(H,26,27)/t21-/m1/s1
InChIKeyGFJXWAXJHXEWBG-OAQYLSRUSA-N
XLogP3.67
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-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

azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone
CID 59568258
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 67099298
tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
CID 59568356
2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
CID 59568272
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67099396
2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole
CID 59568353
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane
CID 143816258
2-[2-chloro-5-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-1H-benzimidazole
CID 141305852
2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 59568220
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidine-3-carboxamide
CID 77225710
[4-(2-chlorophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 18545111
4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazine-1-carboxamide
CID 123643221

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 59568281) is [4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is O=C([C@H]1CCCN1)N1CCCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1.
What is the InChIKey of [4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is GFJXWAXJHXEWBG-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26ClN5O/c24-18-9-8-16(15-17(18)22-26-19-5-1-2-6-20(19)27-22)28-11-4-12-29(14-13-28)23(30)21-7-3-10-25-21/h1-2,5-6,8-9,15,21,25H,3-4,7,10-14H2,(H,26,27)/t21-/m1/s1.
What are the key properties of [4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 423.95 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 59568281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).