(4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one

C27H32N4O2 — CID 39115887

IUPAC(4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N3CCCCCC3)CC2=O)cc1
InChIInChI=1S/C27H32N4O2/c1-2-20-11-13-22(14-12-20)30-18-21(17-25(30)32)27-28-23-9-5-6-10-24(23)31(27)19-26(33)29-15-7-3-4-8-16-29/h5-6,9-14,21H,2-4,7-8,15-19H2,1H3/t21-/m0/s1
InChIKeySFUBBJNJHWJHEO-NRFANRHFSA-N
MW444.58 g/mol
LogP4.52
Rot. Bonds5

About (4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one

(4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one (PubChem CID 39115887) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
PubChem CID39115887
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N3CCCCCC3)CC2=O)cc1
InChIInChI=1S/C27H32N4O2/c1-2-20-11-13-22(14-12-20)30-18-21(17-25(30)32)27-28-23-9-5-6-10-24(23)31(27)19-26(33)29-15-7-3-4-8-16-29/h5-6,9-14,21H,2-4,7-8,15-19H2,1H3/t21-/m0/s1
InChIKeySFUBBJNJHWJHEO-NRFANRHFSA-N
XLogP4.52
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17004648
4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17004584
(4R)-4-(1-ethylbenzimidazol-2-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 6941280
N-cyclohexyl-2-[2-[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N-methylacetamide
CID 17004921
(4S)-1-(2-methylphenyl)-4-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 42387107
(4R)-1-(4-methylphenyl)-4-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 42387146
1-(2-fluorophenyl)-4-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003499
4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2-bromophenyl)pyrrolidin-2-one
CID 17003393
1-(2-ethoxyphenyl)-4-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003786
(4R)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 39730145
(4S)-4-(1-butylbenzimidazol-2-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 7080382
(4R)-1-(4-ethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7080385

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one (CID 39115887) is (4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one is CCc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N3CCCCCC3)CC2=O)cc1.
What is the InChIKey of (4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
The InChIKey is SFUBBJNJHWJHEO-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-2-20-11-13-22(14-12-20)30-18-21(17-25(30)32)27-28-23-9-5-6-10-24(23)31(27)19-26(33)29-15-7-3-4-8-16-29/h5-6,9-14,21H,2-4,7-8,15-19H2,1H3/t21-/m0/s1.
What are the key properties of (4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one?
(4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one has a molecular weight of 444.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 39115887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).