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

C30H46BrFN4O2 — CID 172595984

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

(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine (PubChem CID 172595984) has the molecular formula C30H46BrFN4O2 and a molecular weight of 593.63 g/mol. Its IUPAC name is (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(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-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
• PubChem CID: 172595984
• Molecular Formula: C30H46BrFN4O2
• Molecular Weight: 593.63 g/mol
• Exact Mass: 592.28
• IUPAC Name: (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(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(N3CCCOCC3)c2\1
• InChI: InChI=1S/C30H46BrFN4O2/c1-7-10-12-15-30(6,14-11-8-2)20-38-29-34-27-23(28(35-29)36-16-13-18-37-19-17-36)22(9-3)26(33-21(4)5)24(31)25(27)32/h9,21H,7-8,10-20H2,1-6H3/b22-9-,33-26-
• InChIKey: PKJXBESAGNHYAM-WMTUEWEOSA-N
• XLogP: 8.16
• TPSA: 59.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	8.16
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-(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-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine (CID 172595984) is (5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(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-(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-(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(N3CCCOCC3)c2\1.

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

The InChIKey is PKJXBESAGNHYAM-WMTUEWEOSA-N. The full InChI is InChI=1S/C30H46BrFN4O2/c1-7-10-12-15-30(6,14-11-8-2)20-38-29-34-27-23(28(35-29)36-16-13-18-37-19-17-36)22(9-3)26(33-21(4)5)24(31)25(27)32/h9,21H,7-8,10-20H2,1-6H3/b22-9-,33-26-.

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

(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine has a molecular weight of 593.63 g/mol, XLogP of 8.16, 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-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine is sourced from PubChem (CID 172595984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).