2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone

C19H25FN4O — CID 95206662

IUPAC2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C19H25FN4O/c20-14-7-8-15-16(12-14)22-19(21-15)17-6-5-11-24(17)18(25)13-23-9-3-1-2-4-10-23/h7-8,12,17H,1-6,9-11,13H2,(H,21,22)/t17-/m1/s1
InChIKeyMFYPLLJEGLFEOR-QGZVFWFLSA-N
MW344.43 g/mol
LogP3.24
Rot. Bonds3

About 2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone

2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 95206662) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID95206662
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C19H25FN4O/c20-14-7-8-15-16(12-14)22-19(21-15)17-6-5-11-24(17)18(25)13-23-9-3-1-2-4-10-23/h7-8,12,17H,1-6,9-11,13H2,(H,21,22)/t17-/m1/s1
InChIKeyMFYPLLJEGLFEOR-QGZVFWFLSA-N
XLogP3.24
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
3-[2-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95872803
1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 70727782
1-[3-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 95868023
1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 99945467
5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 95861367
1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 95896480
1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 70779196
1-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118780655
1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 125172884
1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 70850795
2,1,3-benzoxadiazol-5-yl-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 95897263

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone (CID 95206662) is 2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone is O=C(CN1CCCCCC1)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is MFYPLLJEGLFEOR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25FN4O/c20-14-7-8-15-16(12-14)22-19(21-15)17-6-5-11-24(17)18(25)13-23-9-3-1-2-4-10-23/h7-8,12,17H,1-6,9-11,13H2,(H,21,22)/t17-/m1/s1.
What are the key properties of 2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 344.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95206662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).