4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide

C17H23FN2O2 — CID 4026037

IUPAC4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCCCC1)NCc1ccc(F)cc1
InChIInChI=1S/C17H23FN2O2/c18-15-7-5-14(6-8-15)13-19-16(21)9-10-17(22)20-11-3-1-2-4-12-20/h5-8H,1-4,9-13H2,(H,19,21)
InChIKeyYHHRYKREOOEPQR-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.62
Rot. Bonds5

About 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide

4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide (PubChem CID 4026037) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide
PubChem CID4026037
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCCCC1)NCc1ccc(F)cc1
InChIInChI=1S/C17H23FN2O2/c18-15-7-5-14(6-8-15)13-19-16(21)9-10-17(22)20-11-3-1-2-4-12-20/h5-8H,1-4,9-13H2,(H,19,21)
InChIKeyYHHRYKREOOEPQR-UHFFFAOYSA-N
XLogP2.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide (CID 4026037) is 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide is O=C(CCC(=O)N1CCCCCC1)NCc1ccc(F)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide?
The InChIKey is YHHRYKREOOEPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c18-15-7-5-14(6-8-15)13-19-16(21)9-10-17(22)20-11-3-1-2-4-12-20/h5-8H,1-4,9-13H2,(H,19,21).
What are the key properties of 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide?
4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide has a molecular weight of 306.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 4026037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).