3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide

C17H15ClN2O2 — CID 145006160

IUPAC3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@@]23CNC[C@@H]2O3)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O2/c18-13-3-1-2-11(8-13)16(21)20-14-6-4-12(5-7-14)17-10-19-9-15(17)22-17/h1-8,15,19H,9-10H2,(H,20,21)/t15-,17-/m0/s1
InChIKeyPVPJTENMRLJCLW-RDJZCZTQSA-N
MW314.77 g/mol
LogP2.79
Rot. Bonds3

About 3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide

3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide (PubChem CID 145006160) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide
PubChem CID145006160
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@@]23CNC[C@@H]2O3)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H15ClN2O2/c18-13-3-1-2-11(8-13)16(21)20-14-6-4-12(5-7-14)17-10-19-9-15(17)22-17/h1-8,15,19H,9-10H2,(H,20,21)/t15-,17-/m0/s1
InChIKeyPVPJTENMRLJCLW-RDJZCZTQSA-N
XLogP2.79
TPSA53.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-chloro-N-[4-[(2S,6S)-6-methylmorpholin-2-yl]phenyl]benzamide;hydrochloride
CID 67239771
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-chloro-N-[4-(hydrazinecarbonyl)phenyl]benzamide
CID 25219116
3-chloro-N-[4-[1-(ethylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821535
3-chloro-N-[4-[(2S,5S)-5-methylmorpholin-2-yl]phenyl]benzamide
CID 58315548
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
3-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-1-ylmethyl)phenyl]benzamide
CID 123491340
3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide
CID 138554359
3-chloro-N-[4-[1-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamoyl]cyclobutyl]phenyl]benzamide
CID 155074435
tert-butyl N-[1-[4-[(3-chlorobenzoyl)amino]phenyl]cyclobutyl]carbamate
CID 138554710
3-chloro-N-(2,3-dihydro-1H-indol-5-yl)benzamide
CID 55169715

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide (CID 145006160) is 3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide is O=C(Nc1ccc([C@@]23CNC[C@@H]2O3)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide?
The InChIKey is PVPJTENMRLJCLW-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-13-3-1-2-11(8-13)16(21)20-14-6-4-12(5-7-14)17-10-19-9-15(17)22-17/h1-8,15,19H,9-10H2,(H,20,21)/t15-,17-/m0/s1.
What are the key properties of 3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide?
3-chloro-N-[4-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide has a molecular weight of 314.77 g/mol, XLogP of 2.79, 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-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzamide is sourced from PubChem (CID 145006160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).