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

C48H42Cl2F10N6O10 — CID 161305503

IUPACethyl 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
SMILESCCOC(=O)C[C@@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(C(F)(F)F)ccc2-n2c1nnc2C(F)(F)Cl.CCOC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(C(F)(F)F)ccc2-n2c1nnc2C(F)(F)Cl
InChIInChI=1S/2C24H21ClF5N3O5/c2*1-4-37-18(34)11-17-21-31-32-22(23(25,26)27)33(21)15-9-8-12(24(28,29)30)10-14(15)19(38-17)13-6-5-7-16(35-2)20(13)36-3/h2*5-10,17,19H,4,11H2,1-3H3/t2*17-,19-/m10/s1
InChIKeyVIEQOGIKGJNZID-ZCBTZIEGSA-N
MW1123.78 g/mol
LogP11.41
Rot. Bonds14

About 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

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 (PubChem CID 161305503) has the molecular formula C48H42Cl2F10N6O10 and a molecular weight of 1123.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID161305503
Molecular FormulaC48H42Cl2F10N6O10
Molecular Weight1123.78 g/mol
Exact Mass1122.22
IUPAC Nameethyl 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
SMILESCCOC(=O)C[C@@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(C(F)(F)F)ccc2-n2c1nnc2C(F)(F)Cl.CCOC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(C(F)(F)F)ccc2-n2c1nnc2C(F)(F)Cl
InChIInChI=1S/2C24H21ClF5N3O5/c2*1-4-37-18(34)11-17-21-31-32-22(23(25,26)27)33(21)15-9-8-12(24(28,29)30)10-14(15)19(38-17)13-6-5-7-16(35-2)20(13)36-3/h2*5-10,17,19H,4,11H2,1-3H3/t2*17-,19-/m10/s1
InChIKeyVIEQOGIKGJNZID-ZCBTZIEGSA-N
XLogP11.41
TPSA169.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.78
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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-[10-(3-acetyloxypropoxy)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetate
CID 68919081
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
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
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
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
ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate
CID 68924316
methyl 4-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]methyl]-1,3-oxazol-5-yl]butanoate
CID 68921515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(C(F)(F)F)ccc2-n2c1nnc2C(F)(F)Cl.CCOC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(C(F)(F)F)ccc2-n2c1nnc2C(F)(F)Cl.
What is the InChIKey of 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?
The InChIKey is VIEQOGIKGJNZID-ZCBTZIEGSA-N. The full InChI is InChI=1S/2C24H21ClF5N3O5/c2*1-4-37-18(34)11-17-21-31-32-22(23(25,26)27)33(21)15-9-8-12(24(28,29)30)10-14(15)19(38-17)13-6-5-7-16(35-2)20(13)36-3/h2*5-10,17,19H,4,11H2,1-3H3/t2*17-,19-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 1123.78 g/mol, XLogP of 11.41, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161305503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).