methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

C20H15ClFNO4 — CID 23247862

IUPACmethyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@]1(F)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@]21c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClFNO4/c1-11-3-9-14(10-4-11)23-16(24)15-19(17(23)25,20(15,22)18(26)27-2)12-5-7-13(21)8-6-12/h3-10,15H,1-2H3/t15-,19-,20+/m0/s1
InChIKeyDVZURANDSZDOPF-RYGJVYDSSA-N
MW387.79 g/mol
LogP2.97
Rot. Bonds3

About methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 23247862) has the molecular formula C20H15ClFNO4 and a molecular weight of 387.79 g/mol. Its IUPAC name is methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID23247862
Molecular FormulaC20H15ClFNO4
Molecular Weight387.79 g/mol
Exact Mass387.07
IUPAC Namemethyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@]1(F)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@]21c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClFNO4/c1-11-3-9-14(10-4-11)23-16(24)15-19(17(23)25,20(15,22)18(26)27-2)12-5-7-13(21)8-6-12/h3-10,15H,1-2H3/t15-,19-,20+/m0/s1
InChIKeyDVZURANDSZDOPF-RYGJVYDSSA-N
XLogP2.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 23247862) is methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@]1(F)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@]21c1ccc(Cl)cc1.
What is the InChIKey of methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is DVZURANDSZDOPF-RYGJVYDSSA-N. The full InChI is InChI=1S/C20H15ClFNO4/c1-11-3-9-14(10-4-11)23-16(24)15-19(17(23)25,20(15,22)18(26)27-2)12-5-7-13(21)8-6-12/h3-10,15H,1-2H3/t15-,19-,20+/m0/s1.
What are the key properties of methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 387.79 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6S)-1-(4-chlorophenyl)-6-fluoro-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 23247862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).