2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone

C24H32FNO — CID 121146306

IUPAC2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C24H32FNO/c25-22-6-4-20(5-7-22)21-3-1-2-8-26(16-21)23(27)15-24-12-17-9-18(13-24)11-19(10-17)14-24/h4-7,17-19,21H,1-3,8-16H2
InChIKeyYQOGUJXBWDJHJT-UHFFFAOYSA-N
MW369.52 g/mol
LogP5.53
Rot. Bonds3

About 2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone

2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone (PubChem CID 121146306) has the molecular formula C24H32FNO and a molecular weight of 369.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone
PubChem CID121146306
Molecular FormulaC24H32FNO
Molecular Weight369.52 g/mol
Exact Mass369.25
IUPAC Name2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C24H32FNO/c25-22-6-4-20(5-7-22)21-3-1-2-8-26(16-21)23(27)15-24-12-17-9-18(13-24)11-19(10-17)14-24/h4-7,17-19,21H,1-3,8-16H2
InChIKeyYQOGUJXBWDJHJT-UHFFFAOYSA-N
XLogP5.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608743
2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90593047
1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 90608728
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 90608786
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 90608788
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone
CID 99876618
3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide
CID 90608883
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 108545367

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone (CID 121146306) is 2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of 2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone?
The InChIKey is YQOGUJXBWDJHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO/c25-22-6-4-20(5-7-22)21-3-1-2-8-26(16-21)23(27)15-24-12-17-9-18(13-24)11-19(10-17)14-24/h4-7,17-19,21H,1-3,8-16H2.
What are the key properties of 2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone?
2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone has a molecular weight of 369.52 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[3-(4-fluorophenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 121146306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).