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

C18H17ClN2O2 — CID 118700340

IUPAC3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O2/c19-13-3-1-2-12(8-13)18(22)21-14-6-4-11(5-7-14)17-16-9-15(23-17)10-20-16/h1-8,15-17,20H,9-10H2,(H,21,22)/t15-,16-,17+/m0/s1
InChIKeyXOAFJICKKCSFOI-YESZJQIVSA-N
MW328.80 g/mol
LogP3.39
Rot. Bonds3

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

3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide (PubChem CID 118700340) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide
PubChem CID118700340
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O2/c19-13-3-1-2-12(8-13)18(22)21-14-6-4-11(5-7-14)17-16-9-15(23-17)10-20-16/h1-8,15-17,20H,9-10H2,(H,21,22)/t15-,16-,17+/m0/s1
InChIKeyXOAFJICKKCSFOI-YESZJQIVSA-N
XLogP3.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide (CID 118700340) is 3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide is O=C(Nc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
The InChIKey is XOAFJICKKCSFOI-YESZJQIVSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c19-13-3-1-2-12(8-13)18(22)21-14-6-4-11(5-7-14)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 3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide?
3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide has a molecular weight of 328.80 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]benzamide is sourced from PubChem (CID 118700340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).