sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one

C14H8ClF3NNaO2 — CID 51039619

IUPACsodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one
SMILESO=C1[N-]c2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1.[Na+]
InChIInChI=1S/C14H9ClF3NO2.Na/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;/h3-4,7-8H,1-2H2,(H,19,20);/q;+1/p-1/t13-;/m0./s1
InChIKeyBNLGJAHUUQHCAV-ZOWNYOTGSA-M
MW337.66 g/mol
LogP1.67
Rot. Bonds

About sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one

sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one (PubChem CID 51039619) has the molecular formula C14H8ClF3NNaO2 and a molecular weight of 337.66 g/mol. Its IUPAC name is sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one.

Molecular Properties

Compound Namesodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one
PubChem CID51039619
Molecular FormulaC14H8ClF3NNaO2
Molecular Weight337.66 g/mol
Exact Mass337.01
IUPAC Namesodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one
SMILESO=C1[N-]c2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1.[Na+]
InChIInChI=1S/C14H9ClF3NO2.Na/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;/h3-4,7-8H,1-2H2,(H,19,20);/q;+1/p-1/t13-;/m0./s1
InChIKeyBNLGJAHUUQHCAV-ZOWNYOTGSA-M
XLogP1.67
TPSA40.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 72646780
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
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
(2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
CID 20610832
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76966651
6-chloro-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671905
7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 22013716
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3H-quinolin-2-one
CID 59947991
2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
CID 20829776
6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
CID 11854333

Frequently Asked Questions

What is the IUPAC name of sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one?
The IUPAC name of sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one (CID 51039619) is sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one.
What is the SMILES notation for sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one?
The canonical SMILES for sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one is O=C1[N-]c2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1.[Na+].
What is the InChIKey of sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one?
The InChIKey is BNLGJAHUUQHCAV-ZOWNYOTGSA-M. The full InChI is InChI=1S/C14H9ClF3NO2.Na/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;/h3-4,7-8H,1-2H2,(H,19,20);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one?
sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one has a molecular weight of 337.66 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one is sourced from PubChem (CID 51039619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).