3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide

C26H26FN3O3 — CID 42484368

IUPAC3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
SMILESO=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H26FN3O3/c27-21-7-5-6-20(16-21)26(32)30(24-9-2-4-15-29-25(24)31)17-19-10-12-23(13-11-19)33-18-22-8-1-3-14-28-22/h1,3,5-8,10-14,16,24H,2,4,9,15,17-18H2,(H,29,31)/t24-/m0/s1
InChIKeyMYUTXWKUAQTRRM-DEOSSOPVSA-N
MW447.51 g/mol
LogP4.11
Rot. Bonds7

About 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide

3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide (PubChem CID 42484368) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
PubChem CID42484368
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
SMILESO=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C26H26FN3O3/c27-21-7-5-6-20(16-21)26(32)30(24-9-2-4-15-29-25(24)31)17-19-10-12-23(13-11-19)33-18-22-8-1-3-14-28-22/h1,3,5-8,10-14,16,24H,2,4,9,15,17-18H2,(H,29,31)/t24-/m0/s1
InChIKeyMYUTXWKUAQTRRM-DEOSSOPVSA-N
XLogP4.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 26402336
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 45194158
2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42484281
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzamide
CID 42699399
N-(2-oxoazepan-3-yl)-3-phenyl-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 42699992
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-(trifluoromethyl)benzamide
CID 45189926
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
CID 42278052
N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 42210590
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 26396690
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
CID 42342607
3-fluoro-N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 42697034
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide
CID 26276882

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide (CID 42484368) is 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide is O=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
The InChIKey is MYUTXWKUAQTRRM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-21-7-5-6-20(16-21)26(32)30(24-9-2-4-15-29-25(24)31)17-19-10-12-23(13-11-19)33-18-22-8-1-3-14-28-22/h1,3,5-8,10-14,16,24H,2,4,9,15,17-18H2,(H,29,31)/t24-/m0/s1.
What are the key properties of 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide?
3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 42484368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).