2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C23H21FN2O5 — CID 139010540

About 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 139010540) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• PubChem CID: 139010540
• Molecular Formula: C23H21FN2O5
• Molecular Weight: 424.43 g/mol
• Exact Mass: 424.14
• IUPAC Name: 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• SMILES: COc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1cc(F)cc3cccnc13)CC2
• InChI: InChI=1S/C23H21FN2O5/c1-30-19-9-13-5-7-26(18(12-21(27)28)16(13)11-20(19)31-2)23(29)17-10-15(24)8-14-4-3-6-25-22(14)17/h3-4,6,8-11,18H,5,7,12H2,1-2H3,(H,27,28)
• InChIKey: MOWSQDGXOMDRFP-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.43
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The IUPAC name of 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 139010540) is 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The canonical SMILES for 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1cc(F)cc3cccnc13)CC2.

What is the InChIKey of 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

The InChIKey is MOWSQDGXOMDRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-30-19-9-13-5-7-26(18(12-21(27)28)16(13)11-20(19)31-2)23(29)17-10-15(24)8-14-4-3-6-25-22(14)17/h3-4,6,8-11,18H,5,7,12H2,1-2H3,(H,27,28).

What are the key properties of 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?

2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 424.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6-fluoroquinoline-8-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 139010540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).