(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

C26H24ClNO3 — CID 101417109

IUPAC(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
SMILESCC(C)(c1ccccc1)N1OC(=O)[C@@]2(C)O[C@@]2(c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClNO3/c1-24(2,19-10-6-4-7-11-19)28-22(18-14-16-21(27)17-15-18)26(20-12-8-5-9-13-20)25(3,31-26)23(29)30-28/h4-17,22H,1-3H3/t22-,25+,26-/m0/s1
InChIKeyGUFKKSFTARCHQZ-DFCKQENNSA-N
MW433.94 g/mol
LogP5.77
Rot. Bonds4

About (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

(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 (PubChem CID 101417109) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101417109
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Name(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
SMILESCC(C)(c1ccccc1)N1OC(=O)[C@@]2(C)O[C@@]2(c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClNO3/c1-24(2,19-10-6-4-7-11-19)28-22(18-14-16-21(27)17-15-18)26(20-12-8-5-9-13-20)25(3,31-26)23(29)30-28/h4-17,22H,1-3H3/t22-,25+,26-/m0/s1
InChIKeyGUFKKSFTARCHQZ-DFCKQENNSA-N
XLogP5.77
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[(3R,4S)-3-(4-chlorophenyl)-4-phenyl-2-(2-phenylpropan-2-yl)oxazetidin-4-yl]ethanol
CID 101407268
(S)-[(3R,4S)-3-(4-chlorophenyl)-4-phenyl-2-(2-phenylpropan-2-yl)oxazetidin-4-yl]-phenylmethanol
CID 101407270
(1S,5S,6S)-4-tert-butyl-1-methyl-6-phenyl-5-[(E)-2-phenylethenyl]-3,7-dioxa-4-azabicyclo[4.1.0]heptan-2-one
CID 101417104
[(3S,4R)-3-(4-methoxyphenyl)-4-phenyl-2-(2-phenylpropan-2-yl)oxazetidin-4-yl]methanol
CID 101407263
tert-butyl-[(2S,3R)-3-(4-chlorophenyl)-1,2-diphenylaziridin-2-yl]-dimethylsilane
CID 101359961
(1R,4S,5S)-4-(4-chlorophenyl)-1,6-dimethyl-5-phenyl-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
CID 102209411
(3S,4R)-4-(4-chlorophenyl)-3-phenyl-1-propan-2-yl-3-(trifluoromethylsulfonyl)azetidin-2-one
CID 122385713
2-benzyl-4-(4-chlorophenyl)-4-methyloxazetidin-3-one
CID 14787865
(3S)-6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione
CID 7171145
(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
6a-(4-chlorophenyl)-3,3,6,6-tetramethyl-3aH-furo[3,2-b]furan-2,5-dione
CID 2916078
(2R,3S)-5,6,8,9-tetrachloro-3-(4-chlorophenyl)-2-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
CID 100966287

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(c1ccccc1)N1OC(=O)[C@@]2(C)O[C@@]2(c2ccccc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is GUFKKSFTARCHQZ-DFCKQENNSA-N. The full InChI is InChI=1S/C26H24ClNO3/c1-24(2,19-10-6-4-7-11-19)28-22(18-14-16-21(27)17-15-18)26(20-12-8-5-9-13-20)25(3,31-26)23(29)30-28/h4-17,22H,1-3H3/t22-,25+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.94 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101417109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).