2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

C24H22F3N3O5 — CID 68919561

IUPAC2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
SMILESCOc1cccc([C@@H]2O[C@@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(C4CC4)cc32)c1OC
InChIInChI=1S/C24H22F3N3O5/c1-33-17-5-3-4-14(21(17)34-2)20-15-10-13(12-6-7-12)8-9-16(15)30-22(18(35-20)11-19(31)32)28-29-23(30)24(25,26)27/h3-5,8-10,12,18,20H,6-7,11H2,1-2H3,(H,31,32)/t18-,20-/m0/s1
InChIKeyYZEGZCLYCXXGDS-ICSRJNTNSA-N
MW489.45 g/mol
LogP4.82
Rot. Bonds6

About 2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (PubChem CID 68919561) has the molecular formula C24H22F3N3O5 and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
PubChem CID68919561
Molecular FormulaC24H22F3N3O5
Molecular Weight489.45 g/mol
Exact Mass489.15
IUPAC Name2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
SMILESCOc1cccc([C@@H]2O[C@@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(C4CC4)cc32)c1OC
InChIInChI=1S/C24H22F3N3O5/c1-33-17-5-3-4-14(21(17)34-2)20-15-10-13(12-6-7-12)8-9-16(15)30-22(18(35-20)11-19(31)32)28-29-23(30)24(25,26)27/h3-5,8-10,12,18,20H,6-7,11H2,1-2H3,(H,31,32)/t18-,20-/m0/s1
InChIKeyYZEGZCLYCXXGDS-ICSRJNTNSA-N
XLogP4.82
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-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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Related Compounds

2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 68919098
2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 69155748
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
ethyl 2-[(4S,6R)-6-(2,3-dimethoxyphenyl)-1,8-bis(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate;ethyl 2-[(4R,6S)-6-(2,3-dimethoxyphenyl)-1,8-bis(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 159391015
ethyl 2-[(4S,6R)-1-[chloro(difluoro)methyl]-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate;ethyl 2-[(4R,6S)-1-[chloro(difluoro)methyl]-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 161305503
2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 151875776
2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
CID 25061666
2-[(4R,6S)-1-(2-acetyloxy-1,1-difluoroethyl)-8-chloro-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 150551091
2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 45377802
ethyl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68922467
ethyl 2-[1-(difluoromethyl)-6-(2,3-dimethoxyphenyl)-8-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68916836
3-[2-[[2-[(4S,6R)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]amino]cyclohexyl]propanoic acid
CID 68917290

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (CID 68919561) is 2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-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-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is COc1cccc([C@@H]2O[C@@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(C4CC4)cc32)c1OC.
What is the InChIKey of 2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The InChIKey is YZEGZCLYCXXGDS-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H22F3N3O5/c1-33-17-5-3-4-14(21(17)34-2)20-15-10-13(12-6-7-12)8-9-16(15)30-22(18(35-20)11-19(31)32)28-29-23(30)24(25,26)27/h3-5,8-10,12,18,20H,6-7,11H2,1-2H3,(H,31,32)/t18-,20-/m0/s1.
What are the key properties of 2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid has a molecular weight of 489.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6R)-8-cyclopropyl-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is sourced from PubChem (CID 68919561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).