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

C28H26F2N4O5 — CID 163363847

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

3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 163363847) has the molecular formula C28H26F2N4O5 and a molecular weight of 536.54 g/mol. Its IUPAC name is 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 163363847
• Molecular Formula: C28H26F2N4O5
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.19
• IUPAC Name: 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• SMILES: COc1cc(F)c(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)c(F)c1
• InChI: InChI=1S/C28H26F2N4O5/c1-33-27-23(31-32-33)9-16(10-24(27)39-3)20(13-25(35)36)19-6-4-5-15-14-34(8-7-18(15)19)28(37)26-21(29)11-17(38-2)12-22(26)30/h4-6,9-12,20H,7-8,13-14H2,1-3H3,(H,35,36)
• InChIKey: XAXBFPNGAHVGMI-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	4.07
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-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 163363847) is 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

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

The canonical SMILES for 3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1cc(F)c(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)c(F)c1.

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

The InChIKey is XAXBFPNGAHVGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O5/c1-33-27-23(31-32-33)9-16(10-24(27)39-3)20(13-25(35)36)19-6-4-5-15-14-34(8-7-18(15)19)28(37)26-21(29)11-17(38-2)12-22(26)30/h4-6,9-12,20H,7-8,13-14H2,1-3H3,(H,35,36).

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

3-[2-(2,6-difluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 536.54 g/mol, XLogP of 4.07, 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-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 163363847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).