(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one

C22H17ClF3NO3 — CID 11112909

IUPAC(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
SMILESCOc1ccc(CN2C(=O)O[C@](C#CC3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H17ClF3NO3/c1-29-17-7-4-15(5-8-17)13-27-19-9-6-16(23)12-18(19)21(22(24,25)26,30-20(27)28)11-10-14-2-3-14/h4-9,12,14H,2-3,13H2,1H3/t21-/m0/s1
InChIKeyBKYROQXKHLSLOS-NRFANRHFSA-N
MW435.83 g/mol
LogP5.68
Rot. Bonds3

About (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one

(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one (PubChem CID 11112909) has the molecular formula C22H17ClF3NO3 and a molecular weight of 435.83 g/mol. Its IUPAC name is (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
PubChem CID11112909
Molecular FormulaC22H17ClF3NO3
Molecular Weight435.83 g/mol
Exact Mass435.08
IUPAC Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
SMILESCOc1ccc(CN2C(=O)O[C@](C#CC3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C22H17ClF3NO3/c1-29-17-7-4-15(5-8-17)13-27-19-9-6-16(23)12-18(19)21(22(24,25)26,30-20(27)28)11-10-14-2-3-14/h4-9,12,14H,2-3,13H2,1H3/t21-/m0/s1
InChIKeyBKYROQXKHLSLOS-NRFANRHFSA-N
XLogP5.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.68
H-Bond Donors ≤ 50
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 (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The IUPAC name of (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one (CID 11112909) is (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The canonical SMILES for (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one is COc1ccc(CN2C(=O)O[C@](C#CC3CC3)(C(F)(F)F)c3cc(Cl)ccc32)cc1.
What is the InChIKey of (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The InChIKey is BKYROQXKHLSLOS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17ClF3NO3/c1-29-17-7-4-15(5-8-17)13-27-19-9-6-16(23)12-18(19)21(22(24,25)26,30-20(27)28)11-10-14-2-3-14/h4-9,12,14H,2-3,13H2,1H3/t21-/m0/s1.
What are the key properties of (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one has a molecular weight of 435.83 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one is sourced from PubChem (CID 11112909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).