4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

C16H20ClFN2O2 — CID 46521635

IUPAC4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H20ClFN2O2/c17-12-6-7-13(14(18)11-12)16(22)19-8-4-10-20-9-3-1-2-5-15(20)21/h6-7,11H,1-5,8-10H2,(H,19,22)
InChIKeyWINWWAYMJJJCAO-UHFFFAOYSA-N
MW326.80 g/mol
LogP3.00
Rot. Bonds5

About 4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (PubChem CID 46521635) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
PubChem CID46521635
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Name4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1ccc(Cl)cc1F
InChIInChI=1S/C16H20ClFN2O2/c17-12-6-7-13(14(18)11-12)16(22)19-8-4-10-20-9-3-1-2-5-15(20)21/h6-7,11H,1-5,8-10H2,(H,19,22)
InChIKeyWINWWAYMJJJCAO-UHFFFAOYSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596810
4,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]-1H-pyrrole-2-carboxamide
CID 78833609
2-(4-chlorophenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78779568
2-chloro-N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]benzamide
CID 30483231
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
2-methoxy-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802433
2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 34841380
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
4-(4-chloro-2-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 121497318

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The IUPAC name of 4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (CID 46521635) is 4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is O=C(NCCCN1CCCCCC1=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The InChIKey is WINWWAYMJJJCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c17-12-6-7-13(14(18)11-12)16(22)19-8-4-10-20-9-3-1-2-5-15(20)21/h6-7,11H,1-5,8-10H2,(H,19,22).
What are the key properties of 4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide has a molecular weight of 326.80 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is sourced from PubChem (CID 46521635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).