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

C33H29ClF2N4O6 — CID 121348968

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

4-[[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348968) has the molecular formula C33H29ClF2N4O6 and a molecular weight of 651.07 g/mol. Its IUPAC name is 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348968
• Molecular Formula: C33H29ClF2N4O6
• Molecular Weight: 651.07 g/mol
• Exact Mass: 650.17
• IUPAC Name: 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COC1CCN(c2cccc3c2CCN(C(=O)c2cc(-c4c(F)ccc(Cl)c4F)no2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C33H29ClF2N4O6/c1-45-20-11-14-39(15-12-20)26-4-2-3-22-21(26)13-16-40(30(22)31(41)37-19-7-5-18(6-8-19)33(43)44)32(42)27-17-25(38-46-27)28-24(35)10-9-23(34)29(28)36/h2-10,17,20,30H,11-16H2,1H3,(H,37,41)(H,43,44)
• InChIKey: DPNLDCMWYAQGGL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 125.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.07
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
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-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348968) is 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COC1CCN(c2cccc3c2CCN(C(=O)c2cc(-c4c(F)ccc(Cl)c4F)no2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.

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

The InChIKey is DPNLDCMWYAQGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF2N4O6/c1-45-20-11-14-39(15-12-20)26-4-2-3-22-21(26)13-16-40(30(22)31(41)37-19-7-5-18(6-8-19)33(43)44)32(42)27-17-25(38-46-27)28-24(35)10-9-23(34)29(28)36/h2-10,17,20,30H,11-16H2,1H3,(H,37,41)(H,43,44).

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

4-[[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 651.07 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-1,2-oxazole-5-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).