4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide

C20H22FN3O3 — CID 7922163

IUPAC4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
SMILESCc1cc(F)ccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22FN3O3/c1-14-12-16(21)7-8-17(14)22-20(25)15-6-9-18(19(13-15)24(26)27)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25)
InChIKeyNOJMNLMYQGIART-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.68
Rot. Bonds4

About 4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide

4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide (PubChem CID 7922163) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
PubChem CID7922163
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
SMILESCc1cc(F)ccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22FN3O3/c1-14-12-16(21)7-8-17(14)22-20(25)15-6-9-18(19(13-15)24(26)27)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25)
InChIKeyNOJMNLMYQGIART-UHFFFAOYSA-N
XLogP4.68
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
4-bromo-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 8865660
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314715
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746
N-[2-(3-fluorophenoxy)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 52725272
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4509791
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide (CID 7922163) is 4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide is Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide?
The InChIKey is NOJMNLMYQGIART-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-14-12-16(21)7-8-17(14)22-20(25)15-6-9-18(19(13-15)24(26)27)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25).
What are the key properties of 4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide?
4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide has a molecular weight of 371.41 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 7922163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).