(2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

C21H17ClF3NO2 — CID 20610832

IUPAC(2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
SMILESCOc1ccc([C@H]2Nc3ccc(Cl)cc3C(C#CC3CC3)(C(F)(F)F)O2)cc1
InChIInChI=1S/C21H17ClF3NO2/c1-27-16-7-4-14(5-8-16)19-26-18-9-6-15(22)12-17(18)20(28-19,21(23,24)25)11-10-13-2-3-13/h4-9,12-13,19,26H,2-3H2,1H3/t19-,20?/m0/s1
InChIKeyUTEUZELNJWOZOI-XJDOXCRVSA-N
MW407.82 g/mol
LogP5.66
Rot. Bonds2

About (2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

(2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine (PubChem CID 20610832) has the molecular formula C21H17ClF3NO2 and a molecular weight of 407.82 g/mol. Its IUPAC name is (2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name(2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
PubChem CID20610832
Molecular FormulaC21H17ClF3NO2
Molecular Weight407.82 g/mol
Exact Mass407.09
IUPAC Name(2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
SMILESCOc1ccc([C@H]2Nc3ccc(Cl)cc3C(C#CC3CC3)(C(F)(F)F)O2)cc1
InChIInChI=1S/C21H17ClF3NO2/c1-27-16-7-4-14(5-8-16)19-26-18-9-6-15(22)12-17(18)20(28-19,21(23,24)25)11-10-13-2-3-13/h4-9,12-13,19,26H,2-3H2,1H3/t19-,20?/m0/s1
InChIKeyUTEUZELNJWOZOI-XJDOXCRVSA-N
XLogP5.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The IUPAC name of (2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine (CID 20610832) is (2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine.
What is the SMILES notation for (2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The canonical SMILES for (2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine is COc1ccc([C@H]2Nc3ccc(Cl)cc3C(C#CC3CC3)(C(F)(F)F)O2)cc1.
What is the InChIKey of (2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The InChIKey is UTEUZELNJWOZOI-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H17ClF3NO2/c1-27-16-7-4-14(5-8-16)19-26-18-9-6-15(22)12-17(18)20(28-19,21(23,24)25)11-10-13-2-3-13/h4-9,12-13,19,26H,2-3H2,1H3/t19-,20?/m0/s1.
What are the key properties of (2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
(2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine has a molecular weight of 407.82 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine is sourced from PubChem (CID 20610832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).