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

C28H26ClF3N4O4S — CID 68922491

IUPACmethyl 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
SMILESCOC(=O)CCc1cnc(CC2CC(c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c2nnc3C(F)(F)F)s1
InChIInChI=1S/C28H26ClF3N4O4S/c1-38-22-6-4-5-18(25(22)40-3)19-11-15(12-23-33-14-17(41-23)8-10-24(37)39-2)26-34-35-27(28(30,31)32)36(26)21-9-7-16(29)13-20(19)21/h4-7,9,13-15,19H,8,10-12H2,1-3H3
InChIKeyHQLOVUWLQCMNES-UHFFFAOYSA-N
MW607.05 g/mol
LogP6.38
Rot. Bonds8

About 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

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 (PubChem CID 68922491) has the molecular formula C28H26ClF3N4O4S and a molecular weight of 607.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID68922491
Molecular FormulaC28H26ClF3N4O4S
Molecular Weight607.05 g/mol
Exact Mass606.13
IUPAC Namemethyl 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
SMILESCOC(=O)CCc1cnc(CC2CC(c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c2nnc3C(F)(F)F)s1
InChIInChI=1S/C28H26ClF3N4O4S/c1-38-22-6-4-5-18(25(22)40-3)19-11-15(12-23-33-14-17(41-23)8-10-24(37)39-2)26-34-35-27(28(30,31)32)36(26)21-9-7-16(29)13-20(19)21/h4-7,9,13-15,19H,8,10-12H2,1-3H3
InChIKeyHQLOVUWLQCMNES-UHFFFAOYSA-N
XLogP6.38
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.05
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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
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
ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate
CID 68916706
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68915810
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68921269
2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate
CID 87623086
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
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
propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68919299
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
3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid
CID 68919952
2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68916355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCc1cnc(CC2CC(c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c2nnc3C(F)(F)F)s1.
What is the InChIKey of 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?
The InChIKey is HQLOVUWLQCMNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4S/c1-38-22-6-4-5-18(25(22)40-3)19-11-15(12-23-33-14-17(41-23)8-10-24(37)39-2)26-34-35-27(28(30,31)32)36(26)21-9-7-16(29)13-20(19)21/h4-7,9,13-15,19H,8,10-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 607.05 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68922491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).