4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid

C33H29FN2O5 — CID 146929155

About 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid

4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 146929155) has the molecular formula C33H29FN2O5 and a molecular weight of 552.60 g/mol. Its IUPAC name is 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid
• PubChem CID: 146929155
• Molecular Formula: C33H29FN2O5
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.21
• IUPAC Name: 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid
• SMILES: C[C@H](c1ccccc1F)N(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1Cc2ccccc2CN1OC(=O)c1ccccc1
• InChI: InChI=1S/C33H29FN2O5/c1-22(28-13-7-8-14-29(28)34)35(20-23-15-17-24(18-16-23)32(38)39)31(37)30-19-26-11-5-6-12-27(26)21-36(30)41-33(40)25-9-3-2-4-10-25/h2-18,22,30H,19-21H2,1H3,(H,38,39)/t22-,30+/m1/s1
• InChIKey: AEQUUUPHEBMCJZ-RCRUUEGKSA-N
• XLogP: 5.81
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid (CID 146929155) is 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid is C[C@H](c1ccccc1F)N(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1Cc2ccccc2CN1OC(=O)c1ccccc1.

What is the InChIKey of 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid?

The InChIKey is AEQUUUPHEBMCJZ-RCRUUEGKSA-N. The full InChI is InChI=1S/C33H29FN2O5/c1-22(28-13-7-8-14-29(28)34)35(20-23-15-17-24(18-16-23)32(38)39)31(37)30-19-26-11-5-6-12-27(26)21-36(30)41-33(40)25-9-3-2-4-10-25/h2-18,22,30H,19-21H2,1H3,(H,38,39)/t22-,30+/m1/s1.

What are the key properties of 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid?

4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 552.60 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3S)-2-benzoyloxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 146929155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).