3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid

C29H28F2N4O5 — CID 142441396

About 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid

3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid (PubChem CID 142441396) has the molecular formula C29H28F2N4O5 and a molecular weight of 550.56 g/mol. Its IUPAC name is 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 142441396
• Molecular Formula: C29H28F2N4O5
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.20
• IUPAC Name: 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid
• SMILES: COc1cc(F)c(C(=O)N2CCc3ccc(C(CC(=O)O)c4cc(OC)c5c(nnn5C)c4C)cc3C2)c(F)c1
• InChI: InChI=1S/C29H28F2N4O5/c1-15-20(12-24(40-4)28-27(15)32-33-34(28)2)21(13-25(36)37)17-6-5-16-7-8-35(14-18(16)9-17)29(38)26-22(30)10-19(39-3)11-23(26)31/h5-6,9-12,21H,7-8,13-14H2,1-4H3,(H,36,37)
• InChIKey: CDLOTSVITGOESV-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid (CID 142441396) is 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid is COc1cc(F)c(C(=O)N2CCc3ccc(C(CC(=O)O)c4cc(OC)c5c(nnn5C)c4C)cc3C2)c(F)c1.

What is the InChIKey of 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?

The InChIKey is CDLOTSVITGOESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O5/c1-15-20(12-24(40-4)28-27(15)32-33-34(28)2)21(13-25(36)37)17-6-5-16-7-8-35(14-18(16)9-17)29(38)26-22(30)10-19(39-3)11-23(26)31/h5-6,9-12,21H,7-8,13-14H2,1-4H3,(H,36,37).

What are the key properties of 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid?

3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid has a molecular weight of 550.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 142441396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).