4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C29H24ClFN2O6 — CID 161022780

About 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 161022780) has the molecular formula C29H24ClFN2O6 and a molecular weight of 550.97 g/mol. Its IUPAC name is 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 161022780
• Molecular Formula: C29H24ClFN2O6
• Molecular Weight: 550.97 g/mol
• Exact Mass: 550.13
• IUPAC Name: 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: COc1cccc2c1CCN(C(=O)[C@H]1CC(c3cccc(Cl)c3F)=NO1)[C@@H]2C(=O)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H24ClFN2O6/c1-38-24-7-3-4-19-18(24)12-13-33(27(19)23(34)14-16-8-10-17(11-9-16)29(36)37)28(35)25-15-22(32-39-25)20-5-2-6-21(30)26(20)31/h2-11,25,27H,12-15H2,1H3,(H,36,37)/t25-,27+/m1/s1
• InChIKey: TYPBBLPFQZOGTM-VPUSJEBWSA-N
• XLogP: 4.62
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.97
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 161022780) is 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is COc1cccc2c1CCN(C(=O)[C@H]1CC(c3cccc(Cl)c3F)=NO1)[C@@H]2C(=O)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is TYPBBLPFQZOGTM-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H24ClFN2O6/c1-38-24-7-3-4-19-18(24)12-13-33(27(19)23(34)14-16-8-10-17(11-9-16)29(36)37)28(35)25-15-22(32-39-25)20-5-2-6-21(30)26(20)31/h2-11,25,27H,12-15H2,1H3,(H,36,37)/t25-,27+/m1/s1.

What are the key properties of 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 550.97 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 161022780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).