(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine

C31H48BrFN4O2 — CID 172596164

About (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine

(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine (PubChem CID 172596164) has the molecular formula C31H48BrFN4O2 and a molecular weight of 607.65 g/mol. Its IUPAC name is (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine.

Molecular Properties

• Compound Name: (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
• PubChem CID: 172596164
• Molecular Formula: C31H48BrFN4O2
• Molecular Weight: 607.65 g/mol
• Exact Mass: 606.29
• IUPAC Name: (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
• SMILES: C/C=C1C(=N\C(C)C)\C(Br)=C(F)c2nc(OCC(C)(CCCC)CCCCC)nc(N3CCOCC(C)C3)c2\1
• InChI: InChI=1S/C31H48BrFN4O2/c1-8-11-13-15-31(7,14-12-9-2)20-39-30-35-28-24(29(36-30)37-16-17-38-19-22(6)18-37)23(10-3)27(34-21(4)5)25(32)26(28)33/h10,21-22H,8-9,11-20H2,1-7H3/b23-10-,34-27-
• InChIKey: XQXHZLFGTSOSEP-XUVQYWNZSA-N
• XLogP: 8.40
• TPSA: 59.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine?

The IUPAC name of (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine (CID 172596164) is (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine.

What is the SMILES notation for (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine?

The canonical SMILES for (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine is C/C=C1C(=N\C(C)C)\C(Br)=C(F)c2nc(OCC(C)(CCCC)CCCCC)nc(N3CCOCC(C)C3)c2\1.

What is the InChIKey of (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine?

The InChIKey is XQXHZLFGTSOSEP-XUVQYWNZSA-N. The full InChI is InChI=1S/C31H48BrFN4O2/c1-8-11-13-15-31(7,14-12-9-2)20-39-30-35-28-24(29(36-30)37-16-17-38-19-22(6)18-37)23(10-3)27(34-21(4)5)25(32)26(28)33/h10,21-22H,8-9,11-20H2,1-7H3/b23-10-,34-27-.

What are the key properties of (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine?

(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine has a molecular weight of 607.65 g/mol, XLogP of 8.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine is sourced from PubChem (CID 172596164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).