1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

C22H24N4O2 — CID 56874277

IUPAC1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2ccc3nc[nH]c3c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H24N4O2/c1-2-18-14-25(22(28)17-8-9-19-20(12-17)24-15-23-19)11-10-21(27)26(18)13-16-6-4-3-5-7-16/h3-9,12,15,18H,2,10-11,13-14H2,1H3,(H,23,24)
InChIKeyGMMBFPCWEGQRHB-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.22
Rot. Bonds4

About 1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one (PubChem CID 56874277) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
PubChem CID56874277
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2ccc3nc[nH]c3c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H24N4O2/c1-2-18-14-25(22(28)17-8-9-19-20(12-17)24-15-23-19)11-10-21(27)26(18)13-16-6-4-3-5-7-16/h3-9,12,15,18H,2,10-11,13-14H2,1H3,(H,23,24)
InChIKeyGMMBFPCWEGQRHB-UHFFFAOYSA-N
XLogP3.22
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-3-ethyl-1-(1H-indole-6-carbonyl)-1,4-diazepan-5-one
CID 56863684
(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 95545417
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95559831
4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 56863902
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
CID 95559006
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of 1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one (CID 56874277) is 1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one is CCC1CN(C(=O)c2ccc3nc[nH]c3c2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one?
The InChIKey is GMMBFPCWEGQRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-2-18-14-25(22(28)17-8-9-19-20(12-17)24-15-23-19)11-10-21(27)26(18)13-16-6-4-3-5-7-16/h3-9,12,15,18H,2,10-11,13-14H2,1H3,(H,23,24).
What are the key properties of 1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one?
1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one has a molecular weight of 376.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 56874277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).