tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H25BrClFN4O5S — CID 170624337

About tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170624337) has the molecular formula C21H25BrClFN4O5S and a molecular weight of 579.88 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170624337
• Molecular Formula: C21H25BrClFN4O5S
• Molecular Weight: 579.88 g/mol
• Exact Mass: 578.04
• IUPAC Name: tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1c(Cl)c(Br)c(F)c2nc(S(C)(=O)=O)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C21H25BrClFN4O5S/c1-21(2,3)33-20(29)28-10-6-7-11(28)9-27(8-10)18-12-16(25-19(26-18)34(5,30)31)15(24)13(22)14(23)17(12)32-4/h10-11H,6-9H2,1-5H3
• InChIKey: PEFROWMLEHBNTK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.88
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170624337) is tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1c(Cl)c(Br)c(F)c2nc(S(C)(=O)=O)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is PEFROWMLEHBNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClFN4O5S/c1-21(2,3)33-20(29)28-10-6-7-11(28)9-27(8-10)18-12-16(25-19(26-18)34(5,30)31)15(24)13(22)14(23)17(12)32-4/h10-11H,6-9H2,1-5H3.

What are the key properties of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 579.88 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170624337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).