3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide

C29H31FN2O3 — CID 26402336

IUPAC3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
SMILESCC(C)Oc1ccc(CN(C(=O)c2cccc(-c3cccc(F)c3)c2)[C@H]2CCCCNC2=O)cc1
InChIInChI=1S/C29H31FN2O3/c1-20(2)35-26-14-12-21(13-15-26)19-32(27-11-3-4-16-31-28(27)33)29(34)24-9-5-7-22(17-24)23-8-6-10-25(30)18-23/h5-10,12-15,17-18,20,27H,3-4,11,16,19H2,1-2H3,(H,31,33)/t27-/m0/s1
InChIKeySZWBATVLCHESFK-MHZLTWQESA-N
MW474.58 g/mol
LogP5.59
Rot. Bonds7

About 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide

3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide (PubChem CID 26402336) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
PubChem CID26402336
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
SMILESCC(C)Oc1ccc(CN(C(=O)c2cccc(-c3cccc(F)c3)c2)[C@H]2CCCCNC2=O)cc1
InChIInChI=1S/C29H31FN2O3/c1-20(2)35-26-14-12-21(13-15-26)19-32(27-11-3-4-16-31-28(27)33)29(34)24-9-5-7-22(17-24)23-8-6-10-25(30)18-23/h5-10,12-15,17-18,20,27H,3-4,11,16,19H2,1-2H3,(H,31,33)/t27-/m0/s1
InChIKeySZWBATVLCHESFK-MHZLTWQESA-N
XLogP5.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide 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

3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 42484368
5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide
CID 42440843
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzamide
CID 42699399
N-benzyl-2-methyl-N-(2-oxoazepan-3-yl)propanamide
CID 42700000
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 26396690
3-cyclopentyl-N-[(4-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)propanamide
CID 42699394
N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 42210590
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide
CID 40643532
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)propanamide
CID 5150826
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
CID 42342607
3-fluoro-N-[(4-methoxyphenyl)methyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 46045658
N-[(2R)-2-[4-[[cyclohexyl(methyl)amino]methyl]phenoxy]propyl]-3-fluorobenzamide
CID 26346079

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide (CID 26402336) is 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide is CC(C)Oc1ccc(CN(C(=O)c2cccc(-c3cccc(F)c3)c2)[C@H]2CCCCNC2=O)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide?
The InChIKey is SZWBATVLCHESFK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-20(2)35-26-14-12-21(13-15-26)19-32(27-11-3-4-16-31-28(27)33)29(34)24-9-5-7-22(17-24)23-8-6-10-25(30)18-23/h5-10,12-15,17-18,20,27H,3-4,11,16,19H2,1-2H3,(H,31,33)/t27-/m0/s1.
What are the key properties of 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide?
3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide has a molecular weight of 474.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide is sourced from PubChem (CID 26402336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).