7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

C23H22Cl2FN3O5 — CID 66954904

About 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine

7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine (PubChem CID 66954904) has the molecular formula C23H22Cl2FN3O5 and a molecular weight of 510.35 g/mol. Its IUPAC name is 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
• PubChem CID: 66954904
• Molecular Formula: C23H22Cl2FN3O5
• Molecular Weight: 510.35 g/mol
• Exact Mass: 509.09
• IUPAC Name: 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
• SMILES: COc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OC[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC
• InChI: InChI=1S/C23H22Cl2FN3O5/c1-30-18-3-12-16(27-10-28-23(12)29-17-5-14(25)13(24)4-15(17)26)6-19(18)32-7-11-8-33-22-20(31-2)9-34-21(11)22/h3-6,10-11,20-22H,7-9H2,1-2H3,(H,27,28,29)/t11-,20+,21-,22-/m1/s1
• InChIKey: KTBQYTJFMLOVMP-VNTFJFIFSA-N
• XLogP: 4.64
• TPSA: 83.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.35
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

The IUPAC name of 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine (CID 66954904) is 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine.

What is the SMILES notation for 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

The canonical SMILES for 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OC[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC.

What is the InChIKey of 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

The InChIKey is KTBQYTJFMLOVMP-VNTFJFIFSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O5/c1-30-18-3-12-16(27-10-28-23(12)29-17-5-14(25)13(24)4-15(17)26)6-19(18)32-7-11-8-33-22-20(31-2)9-34-21(11)22/h3-6,10-11,20-22H,7-9H2,1-2H3,(H,27,28,29)/t11-,20+,21-,22-/m1/s1.

What are the key properties of 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine?

7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine has a molecular weight of 510.35 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 66954904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).