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

C28H26ClF3N4O6 — CID 68921515

IUPACmethyl 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
SMILESCOC(=O)CCCc1cnc(CC2OC(c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c2nnc3C(F)(F)F)o1
InChIInChI=1S/C28H26ClF3N4O6/c1-38-20-8-5-7-17(25(20)40-3)24-18-12-15(29)10-11-19(18)36-26(34-35-27(36)28(30,31)32)21(42-24)13-22-33-14-16(41-22)6-4-9-23(37)39-2/h5,7-8,10-12,14,21,24H,4,6,9,13H2,1-3H3
InChIKeyHGZBLQORVUQING-UHFFFAOYSA-N
MW606.99 g/mol
LogP5.84
Rot. Bonds9

About 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

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 (PubChem CID 68921515) has the molecular formula C28H26ClF3N4O6 and a molecular weight of 606.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID68921515
Molecular FormulaC28H26ClF3N4O6
Molecular Weight606.99 g/mol
Exact Mass606.15
IUPAC Namemethyl 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
SMILESCOC(=O)CCCc1cnc(CC2OC(c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c2nnc3C(F)(F)F)o1
InChIInChI=1S/C28H26ClF3N4O6/c1-38-20-8-5-7-17(25(20)40-3)24-18-12-15(29)10-11-19(18)36-26(34-35-27(36)28(30,31)32)21(42-24)13-22-33-14-16(41-22)6-4-9-23(37)39-2/h5,7-8,10-12,14,21,24H,4,6,9,13H2,1-3H3
InChIKeyHGZBLQORVUQING-UHFFFAOYSA-N
XLogP5.84
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.99
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoate
CID 68916832
methyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68922491
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-[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-[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-[(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
ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate
CID 86623241
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
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
(4R,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-4-carboxylic acid
CID 68919037

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCc1cnc(CC2OC(c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c2nnc3C(F)(F)F)o1.
What is the InChIKey of 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?
The InChIKey is HGZBLQORVUQING-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O6/c1-38-20-8-5-7-17(25(20)40-3)24-18-12-15(29)10-11-19(18)36-26(34-35-27(36)28(30,31)32)21(42-24)13-22-33-14-16(41-22)6-4-9-23(37)39-2/h5,7-8,10-12,14,21,24H,4,6,9,13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 606.99 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68921515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).