N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide

C17H22BrFN2O2 — CID 51118035

IUPACN-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide
SMILESO=C(NCCC(=O)N1CCCCCCC1)c1cc(F)ccc1Br
InChIInChI=1S/C17H22BrFN2O2/c18-15-7-6-13(19)12-14(15)17(23)20-9-8-16(22)21-10-4-2-1-3-5-11-21/h6-7,12H,1-5,8-11H2,(H,20,23)
InChIKeyDILBCWOCLOMPRR-UHFFFAOYSA-N
MW385.28 g/mol
LogP3.50
Rot. Bonds4

About N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide

N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide (PubChem CID 51118035) has the molecular formula C17H22BrFN2O2 and a molecular weight of 385.28 g/mol. Its IUPAC name is N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide
PubChem CID51118035
Molecular FormulaC17H22BrFN2O2
Molecular Weight385.28 g/mol
Exact Mass384.08
IUPAC NameN-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide
SMILESO=C(NCCC(=O)N1CCCCCCC1)c1cc(F)ccc1Br
InChIInChI=1S/C17H22BrFN2O2/c18-15-7-6-13(19)12-14(15)17(23)20-9-8-16(22)21-10-4-2-1-3-5-11-21/h6-7,12H,1-5,8-11H2,(H,20,23)
InChIKeyDILBCWOCLOMPRR-UHFFFAOYSA-N
XLogP3.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-hydroxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 115681921
2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide
CID 51118033
2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107034736
4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828074
2-bromo-5-fluoro-N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119562171
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106
2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 55792700
5-fluoro-2-hydroxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 115673246
2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide
CID 55905038
4-bromo-3-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 115595590
4-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 47250876
5-bromo-2-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 60651347

Frequently Asked Questions

What is the IUPAC name of N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide?
The IUPAC name of N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide (CID 51118035) is N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide.
What is the SMILES notation for N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide?
The canonical SMILES for N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide is O=C(NCCC(=O)N1CCCCCCC1)c1cc(F)ccc1Br.
What is the InChIKey of N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide?
The InChIKey is DILBCWOCLOMPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O2/c18-15-7-6-13(19)12-14(15)17(23)20-9-8-16(22)21-10-4-2-1-3-5-11-21/h6-7,12H,1-5,8-11H2,(H,20,23).
What are the key properties of N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide?
N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide has a molecular weight of 385.28 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide is sourced from PubChem (CID 51118035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).