7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride

C23H24BrCl2FN4O4 — CID 66838629

About 7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride

7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride (PubChem CID 66838629) has the molecular formula C23H24BrCl2FN4O4 and a molecular weight of 590.28 g/mol. Its IUPAC name is 7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
• PubChem CID: 66838629
• Molecular Formula: C23H24BrCl2FN4O4
• Molecular Weight: 590.28 g/mol
• Exact Mass: 588.03
• IUPAC Name: 7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
• SMILES: COc1cc2c(Nc3cc(Cl)c(Br)cc3F)ncnc2cc1OC[C@@H]1CN2CCOC[C@H]2CO1.Cl
• InChI: InChI=1S/C23H23BrClFN4O4.ClH/c1-31-21-4-15-19(27-12-28-23(15)29-20-6-17(25)16(24)5-18(20)26)7-22(21)34-11-14-8-30-2-3-32-9-13(30)10-33-14;/h4-7,12-14H,2-3,8-11H2,1H3,(H,27,28,29);1H/t13-,14-;/m0./s1
• InChIKey: APWYSPVCYMUNOW-IODNYQNNSA-N
• XLogP: 4.84
• TPSA: 77.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.28
LogP ≤ 5	4.84
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,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride?

The IUPAC name of 7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride (CID 66838629) is 7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride.

What is the SMILES notation for 7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride?

The canonical SMILES for 7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride is COc1cc2c(Nc3cc(Cl)c(Br)cc3F)ncnc2cc1OC[C@@H]1CN2CCOC[C@H]2CO1.Cl.

What is the InChIKey of 7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride?

The InChIKey is APWYSPVCYMUNOW-IODNYQNNSA-N. The full InChI is InChI=1S/C23H23BrClFN4O4.ClH/c1-31-21-4-15-19(27-12-28-23(15)29-20-6-17(25)16(24)5-18(20)26)7-22(21)34-11-14-8-30-2-3-32-9-13(30)10-33-14;/h4-7,12-14H,2-3,8-11H2,1H3,(H,27,28,29);1H/t13-,14-;/m0./s1.

What are the key properties of 7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride?

7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride has a molecular weight of 590.28 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3S,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 66838629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).