2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

C21H17ClF3N3O4 — CID 68921647

IUPAC2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
SMILESCOc1cccc(C2OC(CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(C)cc32)c1Cl
InChIInChI=1S/C21H17ClF3N3O4/c1-10-6-7-13-12(8-10)18(11-4-3-5-14(31-2)17(11)22)32-15(9-16(29)30)19-26-27-20(28(13)19)21(23,24)25/h3-8,15,18H,9H2,1-2H3,(H,29,30)
InChIKeyMZMUUHOBASBOGK-UHFFFAOYSA-N
MW467.83 g/mol
LogP4.89
Rot. Bonds4

About 2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (PubChem CID 68921647) has the molecular formula C21H17ClF3N3O4 and a molecular weight of 467.83 g/mol. Its IUPAC name is 2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
PubChem CID68921647
Molecular FormulaC21H17ClF3N3O4
Molecular Weight467.83 g/mol
Exact Mass467.09
IUPAC Name2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
SMILESCOc1cccc(C2OC(CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(C)cc32)c1Cl
InChIInChI=1S/C21H17ClF3N3O4/c1-10-6-7-13-12(8-10)18(11-4-3-5-14(31-2)17(11)22)32-15(9-16(29)30)19-26-27-20(28(13)19)21(23,24)25/h3-8,15,18H,9H2,1-2H3,(H,29,30)
InChIKeyMZMUUHOBASBOGK-UHFFFAOYSA-N
XLogP4.89
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.83
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The IUPAC name of 2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (CID 68921647) is 2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The canonical SMILES for 2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is COc1cccc(C2OC(CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(C)cc32)c1Cl.
What is the InChIKey of 2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The InChIKey is MZMUUHOBASBOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4/c1-10-6-7-13-12(8-10)18(11-4-3-5-14(31-2)17(11)22)32-15(9-16(29)30)19-26-27-20(28(13)19)21(23,24)25/h3-8,15,18H,9H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid has a molecular weight of 467.83 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chloro-3-methoxyphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is sourced from PubChem (CID 68921647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).