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

C30H40BrFIN5O4 — CID 139508215

About tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(oxan-4-yl)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-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508215) has the molecular formula C30H40BrFIN5O4 and a molecular weight of 760.49 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(oxan-4-yl)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-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 139508215
• Molecular Formula: C30H40BrFIN5O4
• Molecular Weight: 760.49 g/mol
• Exact Mass: 759.13
• IUPAC Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CCN(c3nc(OC4CCN(C5CCOCC5)CC4)nc4c(F)c(Br)c(I)cc34)CC2)C1
• InChI: InChI=1S/C30H40BrFIN5O4/c1-29(2,3)42-28(39)38-17-30(18-38)8-12-37(13-9-30)26-21-16-22(33)23(31)24(32)25(21)34-27(35-26)41-20-4-10-36(11-5-20)19-6-14-40-15-7-19/h16,19-20H,4-15,17-18H2,1-3H3
• InChIKey: BRKRGBPYPWLQIG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.49
LogP ≤ 5	6.00
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-(oxan-4-yl)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-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508215) is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(oxan-4-yl)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-(oxan-4-yl)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-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3nc(OC4CCN(C5CCOCC5)CC4)nc4c(F)c(Br)c(I)cc34)CC2)C1.

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

The InChIKey is BRKRGBPYPWLQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrFIN5O4/c1-29(2,3)42-28(39)38-17-30(18-38)8-12-37(13-9-30)26-21-16-22(33)23(31)24(32)25(21)34-27(35-26)41-20-4-10-36(11-5-20)19-6-14-40-15-7-19/h16,19-20H,4-15,17-18H2,1-3H3.

What are the key properties of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(oxan-4-yl)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-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 760.49 g/mol, XLogP of 6.00, 4 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-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).