4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H30F3N3O2 — CID 172607524

About 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 172607524) has the molecular formula C33H30F3N3O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 172607524
• Molecular Formula: C33H30F3N3O2
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.23
• IUPAC Name: 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc(C4=CCCC4)c4cnc(OC)nc4c3F)c12.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H18F2N2O2.C7H12FN/c1-3-17-22(27)9-8-15-10-16(31)11-19(23(15)17)20-12-18(14-6-4-5-7-14)21-13-29-26(32-2)30-25(21)24(20)28;8-6-4-7-2-1-3-9(7)5-6/h1,6,8-13,31H,4-5,7H2,2H3;6-7H,1-5H2
• InChIKey: XRYHRSLDAHNNRZ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 172607524) is 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cc(O)cc(-c3cc(C4=CCCC4)c4cnc(OC)nc4c3F)c12.FC1CC2CCCN2C1.

What is the InChIKey of 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is XRYHRSLDAHNNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2O2.C7H12FN/c1-3-17-22(27)9-8-15-10-16(31)11-19(23(15)17)20-12-18(14-6-4-5-7-14)21-13-29-26(32-2)30-25(21)24(20)28;8-6-4-7-2-1-3-9(7)5-6/h1,6,8-13,31H,4-5,7H2,2H3;6-7H,1-5H2.

What are the key properties of 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 557.62 g/mol, XLogP of 7.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 172607524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).