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

C21H18FNO4 — CID 12025198

IUPACmethyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1(F)C2C(=O)N(c3ccc(C)cc3)C(=O)C21c1ccc(C)cc1
InChIInChI=1S/C21H18FNO4/c1-12-4-8-14(9-5-12)20-16(21(20,22)19(26)27-3)17(24)23(18(20)25)15-10-6-13(2)7-11-15/h4-11,16H,1-3H3
InChIKeyGYHSQGNSTBKYRY-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.63
Rot. Bonds3

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

methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 12025198) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID12025198
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Namemethyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1(F)C2C(=O)N(c3ccc(C)cc3)C(=O)C21c1ccc(C)cc1
InChIInChI=1S/C21H18FNO4/c1-12-4-8-14(9-5-12)20-16(21(20,22)19(26)27-3)17(24)23(18(20)25)15-10-6-13(2)7-11-15/h4-11,16H,1-3H3
InChIKeyGYHSQGNSTBKYRY-UHFFFAOYSA-N
XLogP2.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 12025198) is methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1(F)C2C(=O)N(c3ccc(C)cc3)C(=O)C21c1ccc(C)cc1.
What is the InChIKey of methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is GYHSQGNSTBKYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4/c1-12-4-8-14(9-5-12)20-16(21(20,22)19(26)27-3)17(24)23(18(20)25)15-10-6-13(2)7-11-15/h4-11,16H,1-3H3.
What are the key properties of methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-1,3-bis(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 12025198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).