4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C33H52BrFN4O3 — CID 172596276

About 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 172596276) has the molecular formula C33H52BrFN4O3 and a molecular weight of 651.71 g/mol. Its IUPAC name is 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 172596276
• Molecular Formula: C33H52BrFN4O3
• Molecular Weight: 651.71 g/mol
• Exact Mass: 650.32
• IUPAC Name: 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=C(F)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCOCC(C)(O)C3)c2\1
• InChI: InChI=1S/C33H52BrFN4O3/c1-8-12-14-15-17-32(6,16-13-9-2)21-42-31-37-29-25(30(38-31)39-18-19-41-22-33(7,40)20-39)24(11-4)28(26(34)27(29)35)36-23(5)10-3/h11,23,40H,8-10,12-22H2,1-7H3/b24-11-,36-28-
• InChIKey: XNVFIXWVTVYQDG-NWAAUQQDSA-N
• XLogP: 8.30
• TPSA: 80.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 172596276) is 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C/C=C1C(=N\C(C)CC)\C(Br)=C(F)c2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCOCC(C)(O)C3)c2\1.

What is the InChIKey of 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is XNVFIXWVTVYQDG-NWAAUQQDSA-N. The full InChI is InChI=1S/C33H52BrFN4O3/c1-8-12-14-15-17-32(6,16-13-9-2)21-42-31-37-29-25(30(38-31)39-18-19-41-22-33(7,40)20-39)24(11-4)28(26(34)27(29)35)36-23(5)10-3/h11,23,40H,8-10,12-22H2,1-7H3/b24-11-,36-28-.

What are the key properties of 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 651.71 g/mol, XLogP of 8.30, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 172596276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).