(1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one

C18H16ClNO2 — CID 102209411

IUPAC(1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
SMILESCN1[C@]2(c3ccccc3)[C@H](c3ccc(Cl)cc3)OC(=O)[C@]12C
InChIInChI=1S/C18H16ClNO2/c1-17-16(21)22-15(12-8-10-14(19)11-9-12)18(17,20(17)2)13-6-4-3-5-7-13/h3-11,15H,1-2H3/t15-,17-,18+,20?/m0/s1
InChIKeyQSJGWMKNARQSBS-NDGNNOQLSA-N
MW313.78 g/mol
LogP3.54
Rot. Bonds2

About (1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one

(1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one (PubChem CID 102209411) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is (1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
PubChem CID102209411
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name(1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
SMILESCN1[C@]2(c3ccccc3)[C@H](c3ccc(Cl)cc3)OC(=O)[C@]12C
InChIInChI=1S/C18H16ClNO2/c1-17-16(21)22-15(12-8-10-14(19)11-9-12)18(17,20(17)2)13-6-4-3-5-7-13/h3-11,15H,1-2H3/t15-,17-,18+,20?/m0/s1
InChIKeyQSJGWMKNARQSBS-NDGNNOQLSA-N
XLogP3.54
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione
CID 837878
(4E)-4-benzylidene-6-(4-chlorophenyl)-5,5-dimethyloxan-2-one
CID 175846373
3,3-dichloro-4-phenyloxetan-2-one
CID 12622625
3-methyl-4,4,5-triphenyl-1,3-oxazolidin-2-one
CID 67774392
(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
(3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
CID 921629
6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
CID 4554745
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
(1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione
CID 23254851
(1S,5S,6S)-5-(4-chlorophenyl)-1-methyl-6-phenyl-4-(2-phenylpropan-2-yl)-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one
CID 101417109
(2R,3S)-5,6,8,9-tetrachloro-3-(4-chlorophenyl)-2-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
CID 100966287
6a-(4-chlorophenyl)-3,3,6,6-tetramethyl-3aH-furo[3,2-b]furan-2,5-dione
CID 2916078

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one (CID 102209411) is (1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one is CN1[C@]2(c3ccccc3)[C@H](c3ccc(Cl)cc3)OC(=O)[C@]12C.
What is the InChIKey of (1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is QSJGWMKNARQSBS-NDGNNOQLSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-17-16(21)22-15(12-8-10-14(19)11-9-12)18(17,20(17)2)13-6-4-3-5-7-13/h3-11,15H,1-2H3/t15-,17-,18+,20?/m0/s1.
What are the key properties of (1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
(1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 313.78 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 102209411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).