tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine

C26H36BrClFN5O3 — CID 167467363

About tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine

tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine (PubChem CID 167467363) has the molecular formula C26H36BrClFN5O3 and a molecular weight of 600.96 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine.

Molecular Properties

• Compound Name: tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine
• PubChem CID: 167467363
• Molecular Formula: C26H36BrClFN5O3
• Molecular Weight: 600.96 g/mol
• Exact Mass: 599.17
• IUPAC Name: tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine
• SMILES: CC1CCCN1C.COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(Br)c(F)c2n1
• InChI: InChI=1S/C20H23BrClFN4O3.C6H13N/c1-20(2,3)30-19(28)27-10-5-6-11(27)9-26(8-10)17-12-7-13(22)14(21)15(23)16(12)24-18(25-17)29-4;1-6-4-3-5-7(6)2/h7,10-11H,5-6,8-9H2,1-4H3;6H,3-5H2,1-2H3
• InChIKey: SFUIVUMOQJZEQX-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.96
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine?

The IUPAC name of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine (CID 167467363) is tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine.

What is the SMILES notation for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine?

The canonical SMILES for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine is CC1CCCN1C.COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(Br)c(F)c2n1.

What is the InChIKey of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine?

The InChIKey is SFUIVUMOQJZEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClFN4O3.C6H13N/c1-20(2,3)30-19(28)27-10-5-6-11(27)9-26(8-10)17-12-7-13(22)14(21)15(23)16(12)24-18(25-17)29-4;1-6-4-3-5-7(6)2/h7,10-11H,5-6,8-9H2,1-4H3;6H,3-5H2,1-2H3.

What are the key properties of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine?

tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine has a molecular weight of 600.96 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine is sourced from PubChem (CID 167467363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).