2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one

C17H15F3N2O2 — CID 58252901

IUPAC2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one
SMILESC=C1CCC(n2c(C)nc3c(C(F)(F)F)cccc3c2=O)C(=O)C1
InChIInChI=1S/C17H15F3N2O2/c1-9-6-7-13(14(23)8-9)22-10(2)21-15-11(16(22)24)4-3-5-12(15)17(18,19)20/h3-5,13H,1,6-8H2,2H3
InChIKeyZCDUJIRXUZYCRS-UHFFFAOYSA-N
MW336.31 g/mol
LogP3.57
Rot. Bonds1

About 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one

2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one (PubChem CID 58252901) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one
PubChem CID58252901
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one
SMILESC=C1CCC(n2c(C)nc3c(C(F)(F)F)cccc3c2=O)C(=O)C1
InChIInChI=1S/C17H15F3N2O2/c1-9-6-7-13(14(23)8-9)22-10(2)21-15-11(16(22)24)4-3-5-12(15)17(18,19)20/h3-5,13H,1,6-8H2,2H3
InChIKeyZCDUJIRXUZYCRS-UHFFFAOYSA-N
XLogP3.57
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one (CID 58252901) is 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one is C=C1CCC(n2c(C)nc3c(C(F)(F)F)cccc3c2=O)C(=O)C1.
What is the InChIKey of 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one?
The InChIKey is ZCDUJIRXUZYCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-9-6-7-13(14(23)8-9)22-10(2)21-15-11(16(22)24)4-3-5-12(15)17(18,19)20/h3-5,13H,1,6-8H2,2H3.
What are the key properties of 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one?
2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one has a molecular weight of 336.31 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylidene-2-oxocyclohexyl)-8-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 58252901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).