(4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C16H8ClF3N2O2 — CID 101346715

IUPAC(4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@](C#Cc2cccnc2)(C(F)(F)F)O1
InChIInChI=1S/C16H8ClF3N2O2/c17-11-3-4-13-12(8-11)15(16(18,19)20,24-14(23)22-13)6-5-10-2-1-7-21-9-10/h1-4,7-9H,(H,22,23)/t15-/m0/s1
InChIKeyOXQJMVDTEDZLCW-HNNXBMFYSA-N
MW352.70 g/mol
LogP4.11
Rot. Bonds

About (4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

(4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 101346715) has the molecular formula C16H8ClF3N2O2 and a molecular weight of 352.70 g/mol. Its IUPAC name is (4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID101346715
Molecular FormulaC16H8ClF3N2O2
Molecular Weight352.70 g/mol
Exact Mass352.02
IUPAC Name(4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@](C#Cc2cccnc2)(C(F)(F)F)O1
InChIInChI=1S/C16H8ClF3N2O2/c17-11-3-4-13-12(8-11)15(16(18,19)20,24-14(23)22-13)6-5-10-2-1-7-21-9-10/h1-4,7-9H,(H,22,23)/t15-/m0/s1
InChIKeyOXQJMVDTEDZLCW-HNNXBMFYSA-N
XLogP4.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.70
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76969391
7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 5327771
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76966651
7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 5327774
6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 5327787
(3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 56982471
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
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-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 54051160
6-chloro-4-(2-cyclopropylethenyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 72630986
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
CID 67048219
6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 154203375

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of (4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 101346715) is (4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for (4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2cccnc2)(C(F)(F)F)O1.
What is the InChIKey of (4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is OXQJMVDTEDZLCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H8ClF3N2O2/c17-11-3-4-13-12(8-11)15(16(18,19)20,24-14(23)22-13)6-5-10-2-1-7-21-9-10/h1-4,7-9H,(H,22,23)/t15-/m0/s1.
What are the key properties of (4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
(4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 352.70 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 101346715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).