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

C29H29Cl2F3N4O5 — CID 68917290

IUPAC3-[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
SMILESCOc1cccc([C@@H]2O[C@@H](CC(=O)NC3CCCCC3CCC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1Cl
InChIInChI=1S/C29H29Cl2F3N4O5/c1-42-21-8-4-6-17(25(21)31)26-18-13-16(30)10-11-20(18)38-27(36-37-28(38)29(32,33)34)22(43-26)14-23(39)35-19-7-3-2-5-15(19)9-12-24(40)41/h4,6,8,10-11,13,15,19,22,26H,2-3,5,7,9,12,14H2,1H3,(H,35,39)(H,40,41)/t15?,19?,22-,26-/m0/s1
InChIKeyMRKNCIHKJKYDSN-DTFOPFIFSA-N
MW641.47 g/mol
LogP6.69
Rot. Bonds8

About 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

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 (PubChem CID 68917290) has the molecular formula C29H29Cl2F3N4O5 and a molecular weight of 641.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID68917290
Molecular FormulaC29H29Cl2F3N4O5
Molecular Weight641.47 g/mol
Exact Mass640.15
IUPAC Name3-[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
SMILESCOc1cccc([C@@H]2O[C@@H](CC(=O)NC3CCCCC3CCC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1Cl
InChIInChI=1S/C29H29Cl2F3N4O5/c1-42-21-8-4-6-17(25(21)31)26-18-13-16(30)10-11-20(18)38-27(36-37-28(38)29(32,33)34)22(43-26)14-23(39)35-19-7-3-2-5-15(19)9-12-24(40)41/h4,6,8,10-11,13,15,19,22,26H,2-3,5,7,9,12,14H2,1H3,(H,35,39)(H,40,41)/t15?,19?,22-,26-/m0/s1
InChIKeyMRKNCIHKJKYDSN-DTFOPFIFSA-N
XLogP6.69
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.47
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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-[(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
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
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
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
[(4R,6S)-6-(2-chloro-3-methoxyphenyl)-8-fluoro-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl] acetate
CID 69154923
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-[(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-[(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
3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid
CID 68922477

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@@H]2O[C@@H](CC(=O)NC3CCCCC3CCC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1Cl.
What is the InChIKey of 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?
The InChIKey is MRKNCIHKJKYDSN-DTFOPFIFSA-N. The full InChI is InChI=1S/C29H29Cl2F3N4O5/c1-42-21-8-4-6-17(25(21)31)26-18-13-16(30)10-11-20(18)38-27(36-37-28(38)29(32,33)34)22(43-26)14-23(39)35-19-7-3-2-5-15(19)9-12-24(40)41/h4,6,8,10-11,13,15,19,22,26H,2-3,5,7,9,12,14H2,1H3,(H,35,39)(H,40,41)/t15?,19?,22-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 641.47 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68917290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).