[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid

C21H28N4O5 — CID 154914499

IUPAC[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCN(C(=O)C2CCC(O)CC2)CC1.O=CO
InChIInChI=1S/C20H26N4O3.CH2O2/c25-16-5-2-14(3-6-16)19(26)23-8-1-9-24(11-10-23)20(27)15-4-7-17-18(12-15)22-13-21-17;2-1-3/h4,7,12-14,16,25H,1-3,5-6,8-11H2,(H,21,22);1H,(H,2,3)
InChIKeyWUYBAMOSDRHBTC-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.49
Rot. Bonds2

About [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid

[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid (PubChem CID 154914499) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid.

Molecular Properties

Compound Name[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid
PubChem CID154914499
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCCN(C(=O)C2CCC(O)CC2)CC1.O=CO
InChIInChI=1S/C20H26N4O3.CH2O2/c25-16-5-2-14(3-6-16)19(26)23-8-1-9-24(11-10-23)20(27)15-4-7-17-18(12-15)22-13-21-17;2-1-3/h4,7,12-14,16,25H,1-3,5-6,8-11H2,(H,21,22);1H,(H,2,3)
InChIKeyWUYBAMOSDRHBTC-UHFFFAOYSA-N
XLogP1.49
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid 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

[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40704929
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 47069229
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(3H-benzimidazol-5-yl)methanone
CID 60960326
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 94334132
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543

Frequently Asked Questions

What is the IUPAC name of [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid?
The IUPAC name of [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid (CID 154914499) is [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid.
What is the SMILES notation for [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid?
The canonical SMILES for [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid is O=C(c1ccc2nc[nH]c2c1)N1CCCN(C(=O)C2CCC(O)CC2)CC1.O=CO.
What is the InChIKey of [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid?
The InChIKey is WUYBAMOSDRHBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.CH2O2/c25-16-5-2-14(3-6-16)19(26)23-8-1-9-24(11-10-23)20(27)15-4-7-17-18(12-15)22-13-21-17;2-1-3/h4,7,12-14,16,25H,1-3,5-6,8-11H2,(H,21,22);1H,(H,2,3).
What are the key properties of [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid?
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid has a molecular weight of 416.48 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-(4-hydroxycyclohexyl)methanone;formic acid is sourced from PubChem (CID 154914499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).