6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine

C24H26BrFN4O4 — CID 71573031

About 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine

6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine (PubChem CID 71573031) has the molecular formula C24H26BrFN4O4 and a molecular weight of 533.40 g/mol. Its IUPAC name is 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
• PubChem CID: 71573031
• Molecular Formula: C24H26BrFN4O4
• Molecular Weight: 533.40 g/mol
• Exact Mass: 532.11
• IUPAC Name: 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OCCCN1CC2OCCOC2C1
• InChI: InChI=1S/C24H26BrFN4O4/c1-31-20-11-19-16(24(28-14-27-19)29-18-4-3-15(25)9-17(18)26)10-21(20)32-6-2-5-30-12-22-23(13-30)34-8-7-33-22/h3-4,9-11,14,22-23H,2,5-8,12-13H2,1H3,(H,27,28,29)
• InChIKey: IFLSSVHOXNQAMF-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 77.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.40
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine?

The IUPAC name of 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine (CID 71573031) is 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine.

What is the SMILES notation for 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine?

The canonical SMILES for 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OCCCN1CC2OCCOC2C1.

What is the InChIKey of 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine?

The InChIKey is IFLSSVHOXNQAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN4O4/c1-31-20-11-19-16(24(28-14-27-19)29-18-4-3-15(25)9-17(18)26)10-21(20)32-6-2-5-30-12-22-23(13-30)34-8-7-33-22/h3-4,9-11,14,22-23H,2,5-8,12-13H2,1H3,(H,27,28,29).

What are the key properties of 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine?

6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine has a molecular weight of 533.40 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 71573031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).