4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid

C34H29FN4O5S — CID 134372652

About 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid

4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid (PubChem CID 134372652) has the molecular formula C34H29FN4O5S and a molecular weight of 624.69 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
• PubChem CID: 134372652
• Molecular Formula: C34H29FN4O5S
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.18
• IUPAC Name: 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
• SMILES: C[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OCc3ccccn3)c(Oc3ccc(-c4ccc(C(=O)O)cc4)c(F)c3)cc21
• InChI: InChI=1S/C34H29FN4O5S/c1-34(19-31(40)39-33-37-14-15-45-33)27-18-30(29(16-23(27)11-13-38-34)43-20-24-4-2-3-12-36-24)44-25-9-10-26(28(35)17-25)21-5-7-22(8-6-21)32(41)42/h2-10,12,14-18,38H,11,13,19-20H2,1H3,(H,41,42)(H,37,39,40)/t34-/m1/s1
• InChIKey: WOUSXLVAMXCVFR-UUWRZZSWSA-N
• XLogP: 6.80
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid?

The IUPAC name of 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid (CID 134372652) is 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid.

What is the SMILES notation for 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid?

The canonical SMILES for 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid is C[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OCc3ccccn3)c(Oc3ccc(-c4ccc(C(=O)O)cc4)c(F)c3)cc21.

What is the InChIKey of 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid?

The InChIKey is WOUSXLVAMXCVFR-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H29FN4O5S/c1-34(19-31(40)39-33-37-14-15-45-33)27-18-30(29(16-23(27)11-13-38-34)43-20-24-4-2-3-12-36-24)44-25-9-10-26(28(35)17-25)21-5-7-22(8-6-21)32(41)42/h2-10,12,14-18,38H,11,13,19-20H2,1H3,(H,41,42)(H,37,39,40)/t34-/m1/s1.

What are the key properties of 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid?

4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid has a molecular weight of 624.69 g/mol, XLogP of 6.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-[[(1R)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid is sourced from PubChem (CID 134372652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).