4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride

C22H26BrClFN3O4 — CID 67650901

About 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride

4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride (PubChem CID 67650901) has the molecular formula C22H26BrClFN3O4 and a molecular weight of 530.82 g/mol. Its IUPAC name is 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride.

Molecular Properties

• Compound Name: 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride
• PubChem CID: 67650901
• Molecular Formula: C22H26BrClFN3O4
• Molecular Weight: 530.82 g/mol
• Exact Mass: 529.08
• IUPAC Name: 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride
• SMILES: COCCOc1cc2ncnc(N3CCC4=C3CC(F)(Br)C=C4)c2cc1OCCOC.Cl
• InChI: InChI=1S/C22H25BrFN3O4.ClH/c1-28-7-9-30-19-11-16-17(12-20(19)31-10-8-29-2)25-14-26-21(16)27-6-4-15-3-5-22(23,24)13-18(15)27;/h3,5,11-12,14H,4,6-10,13H2,1-2H3;1H
• InChIKey: ZKJJCLOZAUJBAD-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 65.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.82
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride?

The IUPAC name of 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride (CID 67650901) is 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride.

What is the SMILES notation for 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride?

The canonical SMILES for 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride is COCCOc1cc2ncnc(N3CCC4=C3CC(F)(Br)C=C4)c2cc1OCCOC.Cl.

What is the InChIKey of 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride?

The InChIKey is ZKJJCLOZAUJBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN3O4.ClH/c1-28-7-9-30-19-11-16-17(12-20(19)31-10-8-29-2)25-14-26-21(16)27-6-4-15-3-5-22(23,24)13-18(15)27;/h3,5,11-12,14H,4,6-10,13H2,1-2H3;1H.

What are the key properties of 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride?

4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride has a molecular weight of 530.82 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-6-fluoro-3,7-dihydro-2H-indol-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline;hydrochloride is sourced from PubChem (CID 67650901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).