tert-butyl 7-[7-bromo-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C25H34BrFIN5O3 — CID 153124562

About tert-butyl 7-[7-bromo-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 153124562) has the molecular formula C25H34BrFIN5O3 and a molecular weight of 678.38 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 153124562
• Molecular Formula: C25H34BrFIN5O3
• Molecular Weight: 678.38 g/mol
• Exact Mass: 677.09
• IUPAC Name: tert-butyl 7-[7-bromo-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CN(C)CCCOc1nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2cc(I)c(Br)c(F)c2n1
• InChI: InChI=1S/C25H34BrFIN5O3/c1-24(2,3)36-23(34)33-14-25(15-33)7-10-32(11-8-25)21-16-13-17(28)18(26)19(27)20(16)29-22(30-21)35-12-6-9-31(4)5/h13H,6-12,14-15H2,1-5H3
• InChIKey: VVNQPBYWGHPTLC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.38
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-bromo-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 153124562) is tert-butyl 7-[7-bromo-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-bromo-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-bromo-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CN(C)CCCOc1nc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2cc(I)c(Br)c(F)c2n1.

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

The InChIKey is VVNQPBYWGHPTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrFIN5O3/c1-24(2,3)36-23(34)33-14-25(15-33)7-10-32(11-8-25)21-16-13-17(28)18(26)19(27)20(16)29-22(30-21)35-12-6-9-31(4)5/h13H,6-12,14-15H2,1-5H3.

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

tert-butyl 7-[7-bromo-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 678.38 g/mol, XLogP of 5.30, 6 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-2-[3-(dimethylamino)propoxy]-8-fluoro-6-iodoquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 153124562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).