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

C22H18BrF4N3O4 — CID 58616995

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

7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine (PubChem CID 58616995) has the molecular formula C22H18BrF4N3O4 and a molecular weight of 544.30 g/mol. Its IUPAC name is 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine
• PubChem CID: 58616995
• Molecular Formula: C22H18BrF4N3O4
• Molecular Weight: 544.30 g/mol
• Exact Mass: 543.04
• IUPAC Name: 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine
• SMILES: COc1cc2c(Nc3cc(C(F)(F)F)ccc3Br)ncnc2cc1OC1CO[C@H]2C(F)CO[C@@H]12
• InChI: InChI=1S/C22H18BrF4N3O4/c1-31-16-5-11-14(6-17(16)34-18-8-33-19-13(24)7-32-20(18)19)28-9-29-21(11)30-15-4-10(22(25,26)27)2-3-12(15)23/h2-6,9,13,18-20H,7-8H2,1H3,(H,28,29,30)/t13?,18?,19-,20-/m0/s1
• InChIKey: IXLSYYGZAKKXCH-SCWZEAEOSA-N
• XLogP: 5.05
• TPSA: 74.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.30
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine (CID 58616995) is 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine.

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

The canonical SMILES for 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3cc(C(F)(F)F)ccc3Br)ncnc2cc1OC1CO[C@H]2C(F)CO[C@@H]12.

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

The InChIKey is IXLSYYGZAKKXCH-SCWZEAEOSA-N. The full InChI is InChI=1S/C22H18BrF4N3O4/c1-31-16-5-11-14(6-17(16)34-18-8-33-19-13(24)7-32-20(18)19)28-9-29-21(11)30-15-4-10(22(25,26)27)2-3-12(15)23/h2-6,9,13,18-20H,7-8H2,1H3,(H,28,29,30)/t13?,18?,19-,20-/m0/s1.

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

7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine has a molecular weight of 544.30 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 58616995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).