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

C32H30ClF2N5O5 — CID 121348800

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

4-[[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348800) has the molecular formula C32H30ClF2N5O5 and a molecular weight of 638.07 g/mol. Its IUPAC name is 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348800
• Molecular Formula: C32H30ClF2N5O5
• Molecular Weight: 638.07 g/mol
• Exact Mass: 637.19
• IUPAC Name: 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: CN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4c(F)ccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C32H30ClF2N5O5/c1-38-13-15-39(16-14-38)25-4-2-3-21-20(25)11-12-40(29(21)30(41)36-19-7-5-18(6-8-19)32(43)44)31(42)26-17-24(37-45-26)27-23(34)10-9-22(33)28(27)35/h2-10,26,29H,11-17H2,1H3,(H,36,41)(H,43,44)
• InChIKey: SMIFYFPYEXCOIX-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.07
LogP ≤ 5	4.33
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)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348800) is 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-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)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN1CCN(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)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is SMIFYFPYEXCOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N5O5/c1-38-13-15-39(16-14-38)25-4-2-3-21-20(25)11-12-40(29(21)30(41)36-19-7-5-18(6-8-19)32(43)44)31(42)26-17-24(37-45-26)27-23(34)10-9-22(33)28(27)35/h2-10,26,29H,11-17H2,1H3,(H,36,41)(H,43,44).

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

4-[[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 638.07 g/mol, XLogP of 4.33, 6 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)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).