N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide

C18H17FN2O2 — CID 125464712

IUPACN-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C18H17FN2O2/c19-13-5-7-14(8-6-13)21-18(22)12-3-1-11(2-4-12)17-16-9-15(23-17)10-20-16/h1-8,15-17,20H,9-10H2,(H,21,22)/t15-,16-,17+/m0/s1
InChIKeyWTHYNHIZGZOEBU-YESZJQIVSA-N
MW312.34 g/mol
LogP2.88
Rot. Bonds3

About N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide

N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide (PubChem CID 125464712) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide
PubChem CID125464712
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC NameN-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C18H17FN2O2/c19-13-5-7-14(8-6-13)21-18(22)12-3-1-11(2-4-12)17-16-9-15(23-17)10-20-16/h1-8,15-17,20H,9-10H2,(H,21,22)/t15-,16-,17+/m0/s1
InChIKeyWTHYNHIZGZOEBU-YESZJQIVSA-N
XLogP2.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide with MolForge

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Related Compounds

4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]benzamide
CID 67239574
[4-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid
CID 164624050
[3-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]phenyl]boronic acid
CID 164626121
3-[3-(3-fluorophenyl)-4-oxo-1,3-oxazolidin-2-yl]-N-(4-phenylbutyl)benzamide
CID 168269952
[(2S,3S,4S)-2-methyl-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinolin-3-yl] 4-methylbenzoate
CID 44300527
N-(4-morpholin-2-ylphenyl)benzamide
CID 67032637
4-methyl-N-[4-[(2R)-morpholin-2-yl]phenyl]benzamide
CID 67239246
4-methyl-N-(4-morpholin-2-ylphenyl)benzamide
CID 67239247
4-(methoxymethyl)-N-(4-pyrrolidin-3-ylphenyl)benzamide
CID 67239831
4-ethyl-N-(4-morpholin-2-ylphenyl)benzamide
CID 67239908
3-methyl-N-(4-morpholin-2-ylphenyl)benzamide
CID 67240729
US9790230, Example 40
CID 118700321

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
The IUPAC name of N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide (CID 125464712) is N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide is O=C(Nc1ccc(F)cc1)c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
The InChIKey is WTHYNHIZGZOEBU-YESZJQIVSA-N. The full InChI is InChI=1S/C18H17FN2O2/c19-13-5-7-14(8-6-13)21-18(22)12-3-1-11(2-4-12)17-16-9-15(23-17)10-20-16/h1-8,15-17,20H,9-10H2,(H,21,22)/t15-,16-,17+/m0/s1.
What are the key properties of N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide?
N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide has a molecular weight of 312.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide is sourced from PubChem (CID 125464712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).