methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate

C30H20F2N4O5 — CID 146591813

About methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate

methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate (PubChem CID 146591813) has the molecular formula C30H20F2N4O5 and a molecular weight of 554.51 g/mol. Its IUPAC name is methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate.

Molecular Properties

• Compound Name: methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate
• PubChem CID: 146591813
• Molecular Formula: C30H20F2N4O5
• Molecular Weight: 554.51 g/mol
• Exact Mass: 554.14
• IUPAC Name: methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate
• SMILES: COC(=O)c1cc([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c(-n2cccn2)cc1F
• InChI: InChI=1S/C30H20F2N4O5/c1-16(21-14-22(30(39)40-2)23(32)15-25(21)35-11-5-10-33-35)41-26-13-17-12-18(31)8-9-24(17)34-27(26)36-28(37)19-6-3-4-7-20(19)29(36)38/h3-16H,1-2H3/t16-/m0/s1
• InChIKey: RYYQUBRUBJKAHT-INIZCTEOSA-N
• XLogP: 5.43
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate?

The IUPAC name of methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate (CID 146591813) is methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate.

What is the SMILES notation for methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate?

The canonical SMILES for methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate is COC(=O)c1cc([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c(-n2cccn2)cc1F.

What is the InChIKey of methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate?

The InChIKey is RYYQUBRUBJKAHT-INIZCTEOSA-N. The full InChI is InChI=1S/C30H20F2N4O5/c1-16(21-14-22(30(39)40-2)23(32)15-25(21)35-11-5-10-33-35)41-26-13-17-12-18(31)8-9-24(17)34-27(26)36-28(37)19-6-3-4-7-20(19)29(36)38/h3-16H,1-2H3/t16-/m0/s1.

What are the key properties of methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate?

methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate has a molecular weight of 554.51 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 146591813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).