4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C34H30ClF2N3O6 — CID 158712537

About 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 158712537) has the molecular formula C34H30ClF2N3O6 and a molecular weight of 650.08 g/mol. Its IUPAC name is 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 158712537
• Molecular Formula: C34H30ClF2N3O6
• Molecular Weight: 650.08 g/mol
• Exact Mass: 649.18
• IUPAC Name: 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: COC1CCN(c2cccc3c2CCN(C(=O)c2cc(-c4c(F)ccc(Cl)c4F)no2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C34H30ClF2N3O6/c1-45-21-11-14-39(15-12-21)27-4-2-3-23-22(27)13-16-40(32(23)28(41)17-19-5-7-20(8-6-19)34(43)44)33(42)29-18-26(38-46-29)30-25(36)10-9-24(35)31(30)37/h2-10,18,21,32H,11-17H2,1H3,(H,43,44)
• InChIKey: IIXGMNJPXYUNIK-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 113.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.08
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 158712537) is 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)c2cc(-c4c(F)ccc(Cl)c4F)no2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is IIXGMNJPXYUNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF2N3O6/c1-45-21-11-14-39(15-12-21)27-4-2-3-23-22(27)13-16-40(32(23)28(41)17-19-5-7-20(8-6-19)34(43)44)33(42)29-18-26(38-46-29)30-25(36)10-9-24(35)31(30)37/h2-10,18,21,32H,11-17H2,1H3,(H,43,44).

What are the key properties of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 650.08 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 158712537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).