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

C30H21FN4O5 — CID 146591786

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

methyl 3-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate (PubChem CID 146591786) has the molecular formula C30H21FN4O5 and a molecular weight of 536.52 g/mol. Its IUPAC name is methyl 3-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate
• PubChem CID: 146591786
• Molecular Formula: C30H21FN4O5
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.15
• IUPAC Name: methyl 3-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate
• SMILES: COC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C30H21FN4O5/c1-17(23-15-18(30(38)39-2)8-11-25(23)34-13-5-12-32-34)40-26-16-19-14-20(31)9-10-24(19)33-27(26)35-28(36)21-6-3-4-7-22(21)29(35)37/h3-17H,1-2H3/t17-/m0/s1
• InChIKey: SOBRHQXWYLHIQL-KRWDZBQOSA-N
• XLogP: 5.29
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	5.29
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 3-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate?

The IUPAC name of methyl 3-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate (CID 146591786) is methyl 3-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate.

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

The canonical SMILES for methyl 3-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate is COC(=O)c1ccc(-n2cccn2)c([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c1.

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

The InChIKey is SOBRHQXWYLHIQL-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H21FN4O5/c1-17(23-15-18(30(38)39-2)8-11-25(23)34-13-5-12-32-34)40-26-16-19-14-20(31)9-10-24(19)33-27(26)35-28(36)21-6-3-4-7-22(21)29(35)37/h3-17H,1-2H3/t17-/m0/s1.

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

methyl 3-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate has a molecular weight of 536.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 146591786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).