methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate

C19H13ClFNO4 — CID 12025200

IUPACmethyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1(F)C2C(=O)N(c3ccccc3)C(=O)C21c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClFNO4/c1-26-17(25)19(21)14-15(23)22(13-5-3-2-4-6-13)16(24)18(14,19)11-7-9-12(20)10-8-11/h2-10,14H,1H3
InChIKeyQJHVLLBMADVNID-UHFFFAOYSA-N
MW373.77 g/mol
LogP2.66
Rot. Bonds3

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

methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 12025200) has the molecular formula C19H13ClFNO4 and a molecular weight of 373.77 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID12025200
Molecular FormulaC19H13ClFNO4
Molecular Weight373.77 g/mol
Exact Mass373.05
IUPAC Namemethyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1(F)C2C(=O)N(c3ccccc3)C(=O)C21c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClFNO4/c1-26-17(25)19(21)14-15(23)22(13-5-3-2-4-6-13)16(24)18(14,19)11-7-9-12(20)10-8-11/h2-10,14H,1H3
InChIKeyQJHVLLBMADVNID-UHFFFAOYSA-N
XLogP2.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 52.66
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 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 12025200) is methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1(F)C2C(=O)N(c3ccccc3)C(=O)C21c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is QJHVLLBMADVNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO4/c1-26-17(25)19(21)14-15(23)22(13-5-3-2-4-6-13)16(24)18(14,19)11-7-9-12(20)10-8-11/h2-10,14H,1H3.
What are the key properties of methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 373.77 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-6-fluoro-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 12025200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).