(3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one

C26H31FN2O2 — CID 92631686

IUPAC(3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC([C@H]2CCCCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C26H31FN2O2/c27-23-11-9-20(10-12-23)18-25(30)28-16-13-22(14-17-28)24-8-4-5-15-29(26(24)31)19-21-6-2-1-3-7-21/h1-3,6-7,9-12,22,24H,4-5,8,13-19H2/t24-/m1/s1
InChIKeyOPXYBGUBBOGGIN-XMMPIXPASA-N
MW422.54 g/mol
LogP4.44
Rot. Bonds5

About (3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one

(3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one (PubChem CID 92631686) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one
PubChem CID92631686
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name(3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC([C@H]2CCCCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C26H31FN2O2/c27-23-11-9-20(10-12-23)18-25(30)28-16-13-22(14-17-28)24-8-4-5-15-29(26(24)31)19-21-6-2-1-3-7-21/h1-3,6-7,9-12,22,24H,4-5,8,13-19H2/t24-/m1/s1
InChIKeyOPXYBGUBBOGGIN-XMMPIXPASA-N
XLogP4.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-benzyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
CID 92631303
1-benzyl-3-piperidin-4-ylazepan-2-one
CID 110252435
1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
CID 110260616
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
(3R)-1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 164638859
2-(4-fluorophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868488
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
1-benzyl-3-(4-fluorophenyl)piperidin-2-one
CID 22733840
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082521
(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one
CID 124953467
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one?
The IUPAC name of (3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one (CID 92631686) is (3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one.
What is the SMILES notation for (3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one?
The canonical SMILES for (3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one is O=C(Cc1ccc(F)cc1)N1CCC([C@H]2CCCCN(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of (3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one?
The InChIKey is OPXYBGUBBOGGIN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31FN2O2/c27-23-11-9-20(10-12-23)18-25(30)28-16-13-22(14-17-28)24-8-4-5-15-29(26(24)31)19-21-6-2-1-3-7-21/h1-3,6-7,9-12,22,24H,4-5,8,13-19H2/t24-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one?
(3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one has a molecular weight of 422.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one is sourced from PubChem (CID 92631686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).