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

C33H53BrN4O3 — CID 172596405

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

4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 172596405) has the molecular formula C33H53BrN4O3 and a molecular weight of 633.72 g/mol. Its IUPAC name is 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-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-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 172596405
• Molecular Formula: C33H53BrN4O3
• Molecular Weight: 633.72 g/mol
• Exact Mass: 632.33
• IUPAC Name: 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC(C)(CCCC)CCCCC)nc(N3CCOCC(C)(O)C3)c2\1
• InChI: InChI=1S/C33H53BrN4O3/c1-9-13-15-17-32(7,16-14-10-2)21-41-31-36-28-24(6)27(34)29(35-23(5)11-3)25(12-4)26(28)30(37-31)38-18-19-40-22-33(8,39)20-38/h12,23,39H,9-11,13-22H2,1-8H3/b25-12-,35-29-
• InChIKey: VNHYAIKIKIMSJK-MSPGXUFJSA-N
• XLogP: 8.00
• TPSA: 80.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.72
LogP ≤ 5	8.00
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-methylheptoxy)-5-ethylidene-8-methylquinazolin-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-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 172596405) is 4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-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-methylheptoxy)-5-ethylidene-8-methylquinazolin-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-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC(C)(CCCC)CCCCC)nc(N3CCOCC(C)(O)C3)c2\1.

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

The InChIKey is VNHYAIKIKIMSJK-MSPGXUFJSA-N. The full InChI is InChI=1S/C33H53BrN4O3/c1-9-13-15-17-32(7,16-14-10-2)21-41-31-36-28-24(6)27(34)29(35-23(5)11-3)25(12-4)26(28)30(37-31)38-18-19-40-22-33(8,39)20-38/h12,23,39H,9-11,13-22H2,1-8H3/b25-12-,35-29-.

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

4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 633.72 g/mol, XLogP of 8.00, 13 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-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 172596405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).