tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate

C22H26BrClF2N4O2S — CID 175612994

About tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate

tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate (PubChem CID 175612994) has the molecular formula C22H26BrClF2N4O2S and a molecular weight of 563.90 g/mol. Its IUPAC name is tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate
• PubChem CID: 175612994
• Molecular Formula: C22H26BrClF2N4O2S
• Molecular Weight: 563.90 g/mol
• Exact Mass: 562.06
• IUPAC Name: tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate
• SMILES: CCC1CC2(CCN2C(=O)OC(C)(C)C)CN1c1nc(SC)nc2c(F)c(Br)c(Cl)c(F)c12
• InChI: InChI=1S/C22H26BrClF2N4O2S/c1-6-11-9-22(7-8-30(22)20(31)32-21(2,3)4)10-29(11)18-12-15(25)14(24)13(23)16(26)17(12)27-19(28-18)33-5/h11H,6-10H2,1-5H3
• InChIKey: ROLSIYZMRBIUEG-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.90
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate?

The IUPAC name of tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate (CID 175612994) is tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate.

What is the SMILES notation for tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate?

The canonical SMILES for tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate is CCC1CC2(CCN2C(=O)OC(C)(C)C)CN1c1nc(SC)nc2c(F)c(Br)c(Cl)c(F)c12.

What is the InChIKey of tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate?

The InChIKey is ROLSIYZMRBIUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClF2N4O2S/c1-6-11-9-22(7-8-30(22)20(31)32-21(2,3)4)10-29(11)18-12-15(25)14(24)13(23)16(26)17(12)27-19(28-18)33-5/h11H,6-10H2,1-5H3.

What are the key properties of tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate?

tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate has a molecular weight of 563.90 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-6-ethyl-1,7-diazaspiro[3.4]octane-1-carboxylate is sourced from PubChem (CID 175612994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).