tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C26H34BrClFN5O3 — CID 139508293

About tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508293) has the molecular formula C26H34BrClFN5O3 and a molecular weight of 598.95 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 139508293
• Molecular Formula: C26H34BrClFN5O3
• Molecular Weight: 598.95 g/mol
• Exact Mass: 597.15
• IUPAC Name: tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(Cl)c(Br)c(F)c3n2)CC1
• InChI: InChI=1S/C26H34BrClFN5O3/c1-25(2,3)37-24(35)34-14-26(15-34)7-11-33(12-8-26)22-17-13-18(28)19(27)20(29)21(17)30-23(31-22)36-16-5-9-32(4)10-6-16/h13,16H,5-12,14-15H2,1-4H3
• InChIKey: WSZOQPZRCKHVDO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.95
LogP ≤ 5	5.50
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 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508293) is tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(Cl)c(Br)c(F)c3n2)CC1.

What is the InChIKey of tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is WSZOQPZRCKHVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrClFN5O3/c1-25(2,3)37-24(35)34-14-26(15-34)7-11-33(12-8-26)22-17-13-18(28)19(27)20(29)21(17)30-23(31-22)36-16-5-9-32(4)10-6-16/h13,16H,5-12,14-15H2,1-4H3.

What are the key properties of tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 598.95 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).