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

C28H38BrFIN5O4 — CID 139508186

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

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508186) has the molecular formula C28H38BrFIN5O4 and a molecular weight of 734.45 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 139508186
• Molecular Formula: C28H38BrFIN5O4
• Molecular Weight: 734.45 g/mol
• Exact Mass: 733.11
• IUPAC Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: COCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CC1
• InChI: InChI=1S/C28H38BrFIN5O4/c1-27(2,3)40-26(37)36-16-28(17-36)7-11-35(12-8-28)24-19-15-20(31)21(29)22(30)23(19)32-25(33-24)39-18-5-9-34(10-6-18)13-14-38-4/h15,18H,5-14,16-17H2,1-4H3
• InChIKey: YPALOFBJAPXCOM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.45
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508186) is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

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

The canonical SMILES for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is COCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CC1.

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

The InChIKey is YPALOFBJAPXCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrFIN5O4/c1-27(2,3)40-26(37)36-16-28(17-36)7-11-35(12-8-28)24-19-15-20(31)21(29)22(30)23(19)32-25(33-24)39-18-5-9-34(10-6-18)13-14-38-4/h15,18H,5-14,16-17H2,1-4H3.

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

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 734.45 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).