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

C22H26FNO — CID 121130947

IUPAC1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCCC(c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C22H26FNO/c1-2-21(18-8-4-3-5-9-18)22(25)24-15-7-6-10-19(16-24)17-11-13-20(23)14-12-17/h3-5,8-9,11-14,19,21H,2,6-7,10,15-16H2,1H3
InChIKeyBWFCBGXUVRBTJL-UHFFFAOYSA-N
MW339.45 g/mol
LogP5.12
Rot. Bonds4

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

1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one (PubChem CID 121130947) has the molecular formula C22H26FNO and a molecular weight of 339.45 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one
PubChem CID121130947
Molecular FormulaC22H26FNO
Molecular Weight339.45 g/mol
Exact Mass339.20
IUPAC Name1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCCC(c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C22H26FNO/c1-2-21(18-8-4-3-5-9-18)22(25)24-15-7-6-10-19(16-24)17-11-13-20(23)14-12-17/h3-5,8-9,11-14,19,21H,2,6-7,10,15-16H2,1H3
InChIKeyBWFCBGXUVRBTJL-UHFFFAOYSA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide
CID 121130962
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 99903015
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 90608728
3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 86263909
N-pentan-3-yl-3-phenylazepane-1-carboxamide
CID 121146230
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
1-[3-(2-bromoethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 80669505
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119595885

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one (CID 121130947) is 1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCCCC(c2ccc(F)cc2)C1)c1ccccc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one?
The InChIKey is BWFCBGXUVRBTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO/c1-2-21(18-8-4-3-5-9-18)22(25)24-15-7-6-10-19(16-24)17-11-13-20(23)14-12-17/h3-5,8-9,11-14,19,21H,2,6-7,10,15-16H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one?
1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one has a molecular weight of 339.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 121130947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).