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

C18H17ClN2O2 — CID 118550776

IUPAC4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@]23CN[C@H](CO2)C3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2/c19-14-5-1-12(2-6-14)17(22)21-15-7-3-13(4-8-15)18-9-16(10-23-18)20-11-18/h1-8,16,20H,9-11H2,(H,21,22)/t16-,18-/m0/s1
InChIKeyKRAPPBXNMKIQTB-WMZOPIPTSA-N
MW328.80 g/mol
LogP3.18
Rot. Bonds3

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

4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide (PubChem CID 118550776) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide
PubChem CID118550776
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@]23CN[C@H](CO2)C3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2/c19-14-5-1-12(2-6-14)17(22)21-15-7-3-13(4-8-15)18-9-16(10-23-18)20-11-18/h1-8,16,20H,9-11H2,(H,21,22)/t16-,18-/m0/s1
InChIKeyKRAPPBXNMKIQTB-WMZOPIPTSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide (CID 118550776) is 4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide is O=C(Nc1ccc([C@]23CN[C@H](CO2)C3)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide?
The InChIKey is KRAPPBXNMKIQTB-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c19-14-5-1-12(2-6-14)17(22)21-15-7-3-13(4-8-15)18-9-16(10-23-18)20-11-18/h1-8,16,20H,9-11H2,(H,21,22)/t16-,18-/m0/s1.
What are the key properties of 4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide?
4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide has a molecular weight of 328.80 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]phenyl]benzamide is sourced from PubChem (CID 118550776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).