3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid

C21H23FN2O5 — CID 40640753

About 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid

3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid (PubChem CID 40640753) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
• PubChem CID: 40640753
• Molecular Formula: C21H23FN2O5
• Molecular Weight: 402.42 g/mol
• Exact Mass: 402.16
• IUPAC Name: 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
• SMILES: COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)O)CC2
• InChI: InChI=1S/C21H23FN2O5/c1-28-17-11-14-8-10-24(21(27)23-9-7-19(25)26)20(16(14)12-18(17)29-2)13-3-5-15(22)6-4-13/h3-6,11-12,20H,7-10H2,1-2H3,(H,23,27)(H,25,26)/t20-/m1/s1
• InChIKey: IQFBUNQXHJHVNJ-HXUWFJFHSA-N
• XLogP: 2.97
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.42
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid (CID 40640753) is 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid is COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)O)CC2.

What is the InChIKey of 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

The InChIKey is IQFBUNQXHJHVNJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-28-17-11-14-8-10-24(21(27)23-9-7-19(25)26)20(16(14)12-18(17)29-2)13-3-5-15(22)6-4-13/h3-6,11-12,20H,7-10H2,1-2H3,(H,23,27)(H,25,26)/t20-/m1/s1.

What are the key properties of 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid has a molecular weight of 402.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 40640753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).