7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

C21H17BrClF2N3O4 — CID 70946739

About 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine (PubChem CID 70946739) has the molecular formula C21H17BrClF2N3O4 and a molecular weight of 528.74 g/mol. Its IUPAC name is 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
• PubChem CID: 70946739
• Molecular Formula: C21H17BrClF2N3O4
• Molecular Weight: 528.74 g/mol
• Exact Mass: 527.01
• IUPAC Name: 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
• SMILES: COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1O[C@@H]1CO[C@@H]2C1OC[C@H]2F
• InChI: InChI=1S/C21H17BrClF2N3O4/c1-29-14-4-9-13(5-15(14)32-16-7-31-19-11(24)6-30-20(16)19)26-8-27-21(9)28-12-3-2-10(22)17(23)18(12)25/h2-5,8,11,16,19-20H,6-7H2,1H3,(H,26,27,28)/t11-,16-,19+,20?/m1/s1
• InChIKey: HQHKCYQAKIHFNI-LNVLOHDESA-N
• XLogP: 4.82
• TPSA: 74.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

The IUPAC name of 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine (CID 70946739) is 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine.

What is the SMILES notation for 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

The canonical SMILES for 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1O[C@@H]1CO[C@@H]2C1OC[C@H]2F.

What is the InChIKey of 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

The InChIKey is HQHKCYQAKIHFNI-LNVLOHDESA-N. The full InChI is InChI=1S/C21H17BrClF2N3O4/c1-29-14-4-9-13(5-15(14)32-16-7-31-19-11(24)6-30-20(16)19)26-8-27-21(9)28-12-3-2-10(22)17(23)18(12)25/h2-5,8,11,16,19-20H,6-7H2,1H3,(H,26,27,28)/t11-,16-,19+,20?/m1/s1.

What are the key properties of 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine has a molecular weight of 528.74 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 70946739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).