[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate

C20H14ClF4N3O4 — CID 69154923

IUPAC[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate
SMILESCOc1cccc([C@H]2O[C@H](OC(C)=O)c3nnc(C(F)(F)F)n3-c3ccc(F)cc32)c1Cl
InChIInChI=1S/C20H14ClF4N3O4/c1-9(29)31-18-17-26-27-19(20(23,24)25)28(17)13-7-6-10(22)8-12(13)16(32-18)11-4-3-5-14(30-2)15(11)21/h3-8,16,18H,1-2H3/t16-,18+/m1/s1
InChIKeyYGPZCIOYUFHXCQ-AEFFLSMTSA-N
MW471.79 g/mol
LogP4.77
Rot. Bonds3

About [(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate

[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate (PubChem CID 69154923) has the molecular formula C20H14ClF4N3O4 and a molecular weight of 471.79 g/mol. Its IUPAC name is [(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate.

Molecular Properties

Compound Name[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate
PubChem CID69154923
Molecular FormulaC20H14ClF4N3O4
Molecular Weight471.79 g/mol
Exact Mass471.06
IUPAC Name[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate
SMILESCOc1cccc([C@H]2O[C@H](OC(C)=O)c3nnc(C(F)(F)F)n3-c3ccc(F)cc32)c1Cl
InChIInChI=1S/C20H14ClF4N3O4/c1-9(29)31-18-17-26-27-19(20(23,24)25)28(17)13-7-6-10(22)8-12(13)16(32-18)11-4-3-5-14(30-2)15(11)21/h3-8,16,18H,1-2H3/t16-,18+/m1/s1
InChIKeyYGPZCIOYUFHXCQ-AEFFLSMTSA-N
XLogP4.77
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.79
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate?
The IUPAC name of [(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate (CID 69154923) is [(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate.
What is the SMILES notation for [(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate?
The canonical SMILES for [(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate is COc1cccc([C@H]2O[C@H](OC(C)=O)c3nnc(C(F)(F)F)n3-c3ccc(F)cc32)c1Cl.
What is the InChIKey of [(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate?
The InChIKey is YGPZCIOYUFHXCQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H14ClF4N3O4/c1-9(29)31-18-17-26-27-19(20(23,24)25)28(17)13-7-6-10(22)8-12(13)16(32-18)11-4-3-5-14(30-2)15(11)21/h3-8,16,18H,1-2H3/t16-,18+/m1/s1.
What are the key properties of [(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate?
[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate has a molecular weight of 471.79 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate is sourced from PubChem (CID 69154923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).