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

C22H30BrFN4O2S — CID 172596578

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

4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 172596578) has the molecular formula C22H30BrFN4O2S and a molecular weight of 513.48 g/mol. Its IUPAC name is 4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 172596578
• Molecular Formula: C22H30BrFN4O2S
• Molecular Weight: 513.48 g/mol
• Exact Mass: 512.13
• IUPAC Name: 4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=C(F)c2nc(SCC)nc(N3CCOCC(C)(O)C3)c2\1
• InChI: InChI=1S/C22H30BrFN4O2S/c1-6-13(4)25-18-14(7-2)15-19(17(24)16(18)23)26-21(31-8-3)27-20(15)28-9-10-30-12-22(5,29)11-28/h7,13,29H,6,8-12H2,1-5H3/b14-7-,25-18-
• InChIKey: BLQJXXLPYQOVJG-UBEZUKKYSA-N
• XLogP: 4.87
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 172596578) is 4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-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-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

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

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

The InChIKey is BLQJXXLPYQOVJG-UBEZUKKYSA-N. The full InChI is InChI=1S/C22H30BrFN4O2S/c1-6-13(4)25-18-14(7-2)15-19(17(24)16(18)23)26-21(31-8-3)27-20(15)28-9-10-30-12-22(5,29)11-28/h7,13,29H,6,8-12H2,1-5H3/b14-7-,25-18-.

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

4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 513.48 g/mol, XLogP of 4.87, 5 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-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 172596578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).