7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one

C16H14ClF3N2O — CID 163456712

IUPAC7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one
SMILESCN1C(=O)Nc2cc(CCl)ccc2C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C16H14ClF3N2O/c1-22-14(23)21-13-8-11(9-17)4-5-12(13)15(22,16(18,19)20)7-6-10-2-3-10/h4-5,8,10H,2-3,9H2,1H3,(H,21,23)
InChIKeyYSDKEJPSCBFUNM-UHFFFAOYSA-N
MW342.75 g/mol
LogP4.07
Rot. Bonds1

About 7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one

7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one (PubChem CID 163456712) has the molecular formula C16H14ClF3N2O and a molecular weight of 342.75 g/mol. Its IUPAC name is 7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one
PubChem CID163456712
Molecular FormulaC16H14ClF3N2O
Molecular Weight342.75 g/mol
Exact Mass342.07
IUPAC Name7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one
SMILESCN1C(=O)Nc2cc(CCl)ccc2C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C16H14ClF3N2O/c1-22-14(23)21-13-8-11(9-17)4-5-12(13)15(22,16(18,19)20)7-6-10-2-3-10/h4-5,8,10H,2-3,9H2,1H3,(H,21,23)
InChIKeyYSDKEJPSCBFUNM-UHFFFAOYSA-N
XLogP4.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.75
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one?
The IUPAC name of 7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one (CID 163456712) is 7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one?
The canonical SMILES for 7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one is CN1C(=O)Nc2cc(CCl)ccc2C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one?
The InChIKey is YSDKEJPSCBFUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O/c1-22-14(23)21-13-8-11(9-17)4-5-12(13)15(22,16(18,19)20)7-6-10-2-3-10/h4-5,8,10H,2-3,9H2,1H3,(H,21,23).
What are the key properties of 7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one?
7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one has a molecular weight of 342.75 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 163456712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).