(1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C25H18Cl3NO3 — CID 118585817

IUPAC(1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOc1ccc([C@]2(c3ccc(Cl)cc3)[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@]32C)cc1
InChIInChI=1S/C25H18Cl3NO3/c1-24-21(22(30)29(23(24)31)19-12-17(27)11-18(28)13-19)25(24,14-3-7-16(26)8-4-14)15-5-9-20(32-2)10-6-15/h3-13,21H,1-2H3/t21-,24-,25-/m1/s1
InChIKeyYXFGTVYMKZRGNC-NQHRYMMQSA-N
MW486.78 g/mol
LogP6.15
Rot. Bonds4

About (1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

(1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 118585817) has the molecular formula C25H18Cl3NO3 and a molecular weight of 486.78 g/mol. Its IUPAC name is (1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID118585817
Molecular FormulaC25H18Cl3NO3
Molecular Weight486.78 g/mol
Exact Mass485.04
IUPAC Name(1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCOc1ccc([C@]2(c3ccc(Cl)cc3)[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@]32C)cc1
InChIInChI=1S/C25H18Cl3NO3/c1-24-21(22(30)29(23(24)31)19-12-17(27)11-18(28)13-19)25(24,14-3-7-16(26)8-4-14)15-5-9-20(32-2)10-6-15/h3-13,21H,1-2H3/t21-,24-,25-/m1/s1
InChIKeyYXFGTVYMKZRGNC-NQHRYMMQSA-N
XLogP6.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 137462393
3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 137462392
(1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 129087342
(1S,5R)-3-(4-fluorophenyl)-1-methyl-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98600968
1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 2928138
(4S)-4-(4-chlorophenyl)-3,3-difluoro-1-(4-methoxyphenyl)azetidin-2-one
CID 828811
(3S,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 68804778
3-(3-chlorophenyl)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 58007393
(3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40948572
3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4550434
(3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-2,5-dione
CID 683439
(1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11880519

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 118585817) is (1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is COc1ccc([C@]2(c3ccc(Cl)cc3)[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@]32C)cc1.
What is the InChIKey of (1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is YXFGTVYMKZRGNC-NQHRYMMQSA-N. The full InChI is InChI=1S/C25H18Cl3NO3/c1-24-21(22(30)29(23(24)31)19-12-17(27)11-18(28)13-19)25(24,14-3-7-16(26)8-4-14)15-5-9-20(32-2)10-6-15/h3-13,21H,1-2H3/t21-,24-,25-/m1/s1.
What are the key properties of (1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 486.78 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 118585817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).