3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide

C16H21FN2O — CID 90608883

IUPAC3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide
SMILESC=CCNC(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O/c1-2-10-18-16(20)19-11-4-3-5-14(12-19)13-6-8-15(17)9-7-13/h2,6-9,14H,1,3-5,10-12H2,(H,18,20)
InChIKeyQOOFMGNXZLSETE-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.29
Rot. Bonds3

About 3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide

3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide (PubChem CID 90608883) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide
PubChem CID90608883
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide
SMILESC=CCNC(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O/c1-2-10-18-16(20)19-11-4-3-5-14(12-19)13-6-8-15(17)9-7-13/h2,6-9,14H,1,3-5,10-12H2,(H,18,20)
InChIKeyQOOFMGNXZLSETE-UHFFFAOYSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide 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

(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 86263909
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
2-[4-(4-fluorophenyl)piperidin-1-yl]-N-prop-2-enylacetamide
CID 16671888
(3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide
CID 99903053
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone
CID 99876618
3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608743
1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 90608728
3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)pyrrolidine-1-carboxamide
CID 71972632
N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide
CID 121130962
3-methyl-N-prop-2-enylpiperidine-1-carboxamide
CID 108987828
[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 90608723

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide (CID 90608883) is 3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide is C=CCNC(=O)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide?
The InChIKey is QOOFMGNXZLSETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-2-10-18-16(20)19-11-4-3-5-14(12-19)13-6-8-15(17)9-7-13/h2,6-9,14H,1,3-5,10-12H2,(H,18,20).
What are the key properties of 3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide?
3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide has a molecular weight of 276.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide is sourced from PubChem (CID 90608883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).