(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C15H11ClF3NO2 — CID 76966651

IUPAC(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESC[C@@H]1C[C@H]1C#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H11ClF3NO2/c1-8-6-9(8)4-5-14(15(17,18)19)11-7-10(16)2-3-12(11)20-13(21)22-14/h2-3,7-9H,6H2,1H3,(H,20,21)/t8-,9-,14+/m1/s1
InChIKeyVTRDGEWILKMMRP-NUPCCRGMSA-N
MW329.71 g/mol
LogP4.32
Rot. Bonds

About (4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 76966651) has the molecular formula C15H11ClF3NO2 and a molecular weight of 329.71 g/mol. Its IUPAC name is (4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID76966651
Molecular FormulaC15H11ClF3NO2
Molecular Weight329.71 g/mol
Exact Mass329.04
IUPAC Name(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESC[C@@H]1C[C@H]1C#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C15H11ClF3NO2/c1-8-6-9(8)4-5-14(15(17,18)19)11-7-10(16)2-3-12(11)20-13(21)22-14/h2-3,7-9H,6H2,1H3,(H,20,21)/t8-,9-,14+/m1/s1
InChIKeyVTRDGEWILKMMRP-NUPCCRGMSA-N
XLogP4.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76969391
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
(4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 101346715
7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387398
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 72646780
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 87990240
6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 5327787
6-chloro-4-(2-cyclopropylethenyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 72630986
bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane
CID 157266050
4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one
CID 143212091
6-chloro-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671905

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of (4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 76966651) is (4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for (4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is C[C@@H]1C[C@H]1C#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is VTRDGEWILKMMRP-NUPCCRGMSA-N. The full InChI is InChI=1S/C15H11ClF3NO2/c1-8-6-9(8)4-5-14(15(17,18)19)11-7-10(16)2-3-12(11)20-13(21)22-14/h2-3,7-9H,6H2,1H3,(H,20,21)/t8-,9-,14+/m1/s1.
What are the key properties of (4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 329.71 g/mol, XLogP of 4.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 76966651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).