3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide

C21H25FN2O — CID 86263909

IUPAC3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C21H25FN2O/c22-20-11-9-18(10-12-20)19-8-4-5-15-24(16-19)21(25)23-14-13-17-6-2-1-3-7-17/h1-3,6-7,9-12,19H,4-5,8,13-16H2,(H,23,25)
InChIKeyOFYYBYJBJDRQDC-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.35
Rot. Bonds4

About 3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide

3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide (PubChem CID 86263909) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide
PubChem CID86263909
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C21H25FN2O/c22-20-11-9-18(10-12-20)19-8-4-5-15-24(16-19)21(25)23-14-13-17-6-2-1-3-7-17/h1-3,6-7,9-12,19H,4-5,8,13-16H2,(H,23,25)
InChIKeyOFYYBYJBJDRQDC-UHFFFAOYSA-N
XLogP4.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide
CID 99903053
(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide
CID 90608883
N-[2-(4-fluorophenyl)ethyl]-3-methylpiperidine-1-carboxamide
CID 108902116
N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide
CID 121130962
N-(4-fluorophenyl)-5-[(3R)-1-(2-phenylethylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879290
4-(cyclopentanecarbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819080
3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490
4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 42378837
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one
CID 121130947

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide (CID 86263909) is 3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide is O=C(NCCc1ccccc1)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide?
The InChIKey is OFYYBYJBJDRQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O/c22-20-11-9-18(10-12-20)19-8-4-5-15-24(16-19)21(25)23-14-13-17-6-2-1-3-7-17/h1-3,6-7,9-12,19H,4-5,8,13-16H2,(H,23,25).
What are the key properties of 3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide?
3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide has a molecular weight of 340.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide is sourced from PubChem (CID 86263909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).