4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C31H49BrN4O3 — CID 172596034

About 4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 172596034) has the molecular formula C31H49BrN4O3 and a molecular weight of 605.66 g/mol. Its IUPAC name is 4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 172596034
• Molecular Formula: C31H49BrN4O3
• Molecular Weight: 605.66 g/mol
• Exact Mass: 604.30
• IUPAC Name: 4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: C/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCOCC(C)(O)C3)c2\1
• InChI: InChI=1S/C31H49BrN4O3/c1-8-11-13-15-30(6,14-12-9-2)20-39-29-34-25-18-24(32)27(33-22(4)5)23(10-3)26(25)28(35-29)36-16-17-38-21-31(7,37)19-36/h10,18,22,37H,8-9,11-17,19-21H2,1-7H3/b23-10-,33-27-
• InChIKey: OVCMODMUCRXPOX-SBXNOYJESA-N
• XLogP: 7.22
• TPSA: 80.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	7.22
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-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 172596034) is 4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C/C=C1C(=N\C(C)C)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCOCC(C)(O)C3)c2\1.

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

The InChIKey is OVCMODMUCRXPOX-SBXNOYJESA-N. The full InChI is InChI=1S/C31H49BrN4O3/c1-8-11-13-15-30(6,14-12-9-2)20-39-29-34-25-18-24(32)27(33-22(4)5)23(10-3)26(25)28(35-29)36-16-17-38-21-31(7,37)19-36/h10,18,22,37H,8-9,11-17,19-21H2,1-7H3/b23-10-,33-27-.

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

4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 605.66 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 172596034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).