4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C32H30ClFN4O6 — CID 121348794

About 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348794) has the molecular formula C32H30ClFN4O6 and a molecular weight of 621.07 g/mol. Its IUPAC name is 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348794
• Molecular Formula: C32H30ClFN4O6
• Molecular Weight: 621.07 g/mol
• Exact Mass: 620.18
• IUPAC Name: 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: CO[C@@H]1CCN(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C1
• InChI: InChI=1S/C32H30ClFN4O6/c1-43-20-12-14-37(17-20)26-7-3-4-22-21(26)13-15-38(29(22)30(39)35-19-10-8-18(9-11-19)32(41)42)31(40)27-16-25(36-44-27)23-5-2-6-24(33)28(23)34/h2-11,20,27,29H,12-17H2,1H3,(H,35,39)(H,41,42)/t20-,27-,29+/m1/s1
• InChIKey: HRMKSRKSQRTIIL-LEFTWQHSSA-N
• XLogP: 4.66
• TPSA: 120.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.07
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348794) is 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CO[C@@H]1CCN(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C1.

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

The InChIKey is HRMKSRKSQRTIIL-LEFTWQHSSA-N. The full InChI is InChI=1S/C32H30ClFN4O6/c1-43-20-12-14-37(17-20)26-7-3-4-22-21(26)13-15-38(29(22)30(39)35-19-10-8-18(9-11-19)32(41)42)31(40)27-16-25(36-44-27)23-5-2-6-24(33)28(23)34/h2-11,20,27,29H,12-17H2,1H3,(H,35,39)(H,41,42)/t20-,27-,29+/m1/s1.

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

4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 621.07 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).