4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one

C22H25N5O2 — CID 155947482

IUPAC4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CC1C(=O)NCCCN1C(=O)c1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C22H25N5O2/c1-15(2)12-19-21(28)23-10-5-11-26(19)22(29)16-8-9-20(24-13-16)27-14-25-17-6-3-4-7-18(17)27/h3-4,6-9,13-15,19H,5,10-12H2,1-2H3,(H,23,28)
InChIKeyKEGBLSQDFFPHQE-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.80
Rot. Bonds4

About 4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one

4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 155947482) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID155947482
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CC1C(=O)NCCCN1C(=O)c1ccc(-n2cnc3ccccc32)nc1
InChIInChI=1S/C22H25N5O2/c1-15(2)12-19-21(28)23-10-5-11-26(19)22(29)16-8-9-20(24-13-16)27-14-25-17-6-3-4-7-18(17)27/h3-4,6-9,13-15,19H,5,10-12H2,1-2H3,(H,23,28)
InChIKeyKEGBLSQDFFPHQE-UHFFFAOYSA-N
XLogP2.80
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
CID 164635145
[6-(benzimidazol-1-yl)-3-pyridinyl]-[(2R,3R,4S)-3,4-dimethoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 166324348
(3R)-4-(2-cyclopropylpyrimidine-5-carbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 125144591
6-(benzimidazol-1-yl)-N-[(2S)-2-hydroxy-4-methylpentyl]pyridine-3-carboxamide
CID 97332340
6-(benzimidazol-1-yl)pyridine-3-carboxamide
CID 90958614
methyl 6-(benzimidazol-1-yl)pyridine-3-carboxylate
CID 4298771
bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate
CID 70477417
4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid
CID 122020079
[6-(benzimidazol-1-yl)-3-pyridinyl]-[3-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 146086211
4-(2-tert-butyl-1,3-thiazole-5-carbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 138997378
4-(4-hydroxyisoquinoline-3-carbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 167868714
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-(2-oxoimidazolidin-1-yl)benzamide
CID 134004831

Frequently Asked Questions

What is the IUPAC name of 4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of 4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one (CID 155947482) is 4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one is CC(C)CC1C(=O)NCCCN1C(=O)c1ccc(-n2cnc3ccccc32)nc1.
What is the InChIKey of 4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is KEGBLSQDFFPHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15(2)12-19-21(28)23-10-5-11-26(19)22(29)16-8-9-20(24-13-16)27-14-25-17-6-3-4-7-18(17)27/h3-4,6-9,13-15,19H,5,10-12H2,1-2H3,(H,23,28).
What are the key properties of 4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one?
4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 391.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(benzimidazol-1-yl)pyridine-3-carbonyl]-3-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 155947482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).