2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone

C28H30ClF3N4O3 — CID 69155882

IUPAC2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)C[C@H]1O[C@H](c2cccc(OC)c2C)c2cc(Cl)ccc2-n2c1nnc2C(F)(F)F
InChIInChI=1S/C28H30ClF3N4O3/c1-4-18-8-5-6-13-35(18)24(37)15-23-26-33-34-27(28(30,31)32)36(26)21-12-11-17(29)14-20(21)25(39-23)19-9-7-10-22(38-3)16(19)2/h7,9-12,14,18,23,25H,4-6,8,13,15H2,1-3H3/t18?,23-,25-/m1/s1
InChIKeyGFXMJUWHIFZILX-RWFYWGMNSA-N
MW563.02 g/mol
LogP6.60
Rot. Bonds5

About 2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone

2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 69155882) has the molecular formula C28H30ClF3N4O3 and a molecular weight of 563.02 g/mol. Its IUPAC name is 2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone
PubChem CID69155882
Molecular FormulaC28H30ClF3N4O3
Molecular Weight563.02 g/mol
Exact Mass562.20
IUPAC Name2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)C[C@H]1O[C@H](c2cccc(OC)c2C)c2cc(Cl)ccc2-n2c1nnc2C(F)(F)F
InChIInChI=1S/C28H30ClF3N4O3/c1-4-18-8-5-6-13-35(18)24(37)15-23-26-33-34-27(28(30,31)32)36(26)21-12-11-17(29)14-20(21)25(39-23)19-9-7-10-22(38-3)16(19)2/h7,9-12,14,18,23,25H,4-6,8,13,15H2,1-3H3/t18?,23-,25-/m1/s1
InChIKeyGFXMJUWHIFZILX-RWFYWGMNSA-N
XLogP6.60
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

ethyl 2-[8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-methoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68924349
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
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
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
2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68916266
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-[(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
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-[(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
propan-2-yl 2-[8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68922314
ethyl 2-[(4R,6S)-8-chloro-1-(1,1-difluoroethyl)-6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 154556286

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone (CID 69155882) is 2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)C[C@H]1O[C@H](c2cccc(OC)c2C)c2cc(Cl)ccc2-n2c1nnc2C(F)(F)F.
What is the InChIKey of 2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is GFXMJUWHIFZILX-RWFYWGMNSA-N. The full InChI is InChI=1S/C28H30ClF3N4O3/c1-4-18-8-5-6-13-35(18)24(37)15-23-26-33-34-27(28(30,31)32)36(26)21-12-11-17(29)14-20(21)25(39-23)19-9-7-10-22(38-3)16(19)2/h7,9-12,14,18,23,25H,4-6,8,13,15H2,1-3H3/t18?,23-,25-/m1/s1.
What are the key properties of 2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone?
2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 563.02 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 69155882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).