1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one

C20H29FN2O — CID 110667113

IUPAC1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C20H29FN2O/c21-19-8-4-3-7-17(19)9-10-20(24)23-15-11-18(12-16-23)22-13-5-1-2-6-14-22/h3-4,7-8,18H,1-2,5-6,9-16H2
InChIKeyBVOYCXVAPQCQJS-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.63
Rot. Bonds4

About 1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one

1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one (PubChem CID 110667113) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
PubChem CID110667113
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Name1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C20H29FN2O/c21-19-8-4-3-7-17(19)9-10-20(24)23-15-11-18(12-16-23)22-13-5-1-2-6-14-22/h3-4,7-8,18H,1-2,5-6,9-16H2
InChIKeyBVOYCXVAPQCQJS-UHFFFAOYSA-N
XLogP3.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluorophenyl)-1-(4-pyrrol-1-ylpiperidin-1-yl)propan-1-one
CID 110721311
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
(2R)-1-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 94812898
N-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]cyclopentanecarboxamide
CID 110822698
1-(4-cyclohexylpiperazin-1-yl)-2-(2-fluorophenyl)ethanone
CID 113073065
N-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-2-methylpropanamide
CID 110822692
9-(2-fluorophenyl)-1-piperidin-1-ylnonan-1-one
CID 171353148
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760
2-(4-fluorophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868488
(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124982435

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one (CID 110667113) is 1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one is O=C(CCc1ccccc1F)N1CCC(N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
The InChIKey is BVOYCXVAPQCQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O/c21-19-8-4-3-7-17(19)9-10-20(24)23-15-11-18(12-16-23)22-13-5-1-2-6-14-22/h3-4,7-8,18H,1-2,5-6,9-16H2.
What are the key properties of 1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one?
1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one has a molecular weight of 332.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 110667113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).