tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C24H29BrFIN4O3 — CID 155244465

About tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 155244465) has the molecular formula C24H29BrFIN4O3 and a molecular weight of 647.33 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 155244465
• Molecular Formula: C24H29BrFIN4O3
• Molecular Weight: 647.33 g/mol
• Exact Mass: 646.05
• IUPAC Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CCN(c3nc(C4CCOC4)nc4c(F)c(Br)c(I)cc34)CC2)C1
• InChI: InChI=1S/C24H29BrFIN4O3/c1-23(2,3)34-22(32)31-12-24(13-31)5-7-30(8-6-24)21-15-10-16(27)17(25)18(26)19(15)28-20(29-21)14-4-9-33-11-14/h10,14H,4-9,11-13H2,1-3H3
• InChIKey: OEDHXAGMHJRHOP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.33
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 155244465) is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-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-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3nc(C4CCOC4)nc4c(F)c(Br)c(I)cc34)CC2)C1.

What is the InChIKey of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is OEDHXAGMHJRHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrFIN4O3/c1-23(2,3)34-22(32)31-12-24(13-31)5-7-30(8-6-24)21-15-10-16(27)17(25)18(26)19(15)28-20(29-21)14-4-9-33-11-14/h10,14H,4-9,11-13H2,1-3H3.

What are the key properties of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 647.33 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(oxolan-3-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 155244465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).