(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one

C16H14ClF3N2O — CID 58652347

IUPAC(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one
SMILESCCN1C(=O)N[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C16H14ClF3N2O/c1-2-22-13-6-5-11(17)9-12(13)15(16(18,19)20,21-14(22)23)8-7-10-3-4-10/h5-6,9-10H,2-4H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyQVBJHCVDFRLUHW-HNNXBMFYSA-N
MW342.75 g/mol
LogP4.06
Rot. Bonds1

About (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one

(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one (PubChem CID 58652347) has the molecular formula C16H14ClF3N2O and a molecular weight of 342.75 g/mol. Its IUPAC name is (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one
PubChem CID58652347
Molecular FormulaC16H14ClF3N2O
Molecular Weight342.75 g/mol
Exact Mass342.07
IUPAC Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one
SMILESCCN1C(=O)N[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C16H14ClF3N2O/c1-2-22-13-6-5-11(17)9-12(13)15(16(18,19)20,21-14(22)23)8-7-10-3-4-10/h5-6,9-10H,2-4H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyQVBJHCVDFRLUHW-HNNXBMFYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 10982954
(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 10972132
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one
CID 59947991
(4S)-4-(2-cyclopropylethynyl)-6,8-difluoro-7-(hydroxymethyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 163399240
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 72646780
6-chloro-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671905
6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
CID 11854333
2-[3-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]propyl]isoindole-1,3-dione
CID 69493298
7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387398
3-(2-bromoethyl)-7-chloro-5-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-4,1-benzoxazepin-2-one
CID 18387376
7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 22013716
2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
CID 20829776

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one?
The IUPAC name of (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one (CID 58652347) is (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one?
The canonical SMILES for (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one is CCN1C(=O)N[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21.
What is the InChIKey of (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one?
The InChIKey is QVBJHCVDFRLUHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O/c1-2-22-13-6-5-11(17)9-12(13)15(16(18,19)20,21-14(22)23)8-7-10-3-4-10/h5-6,9-10H,2-4H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one?
(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one has a molecular weight of 342.75 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one is sourced from PubChem (CID 58652347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).