tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(3-methoxypropyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C29H40BrFIN5O4 — CID 139508266

About tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(3-methoxypropyl)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-(3-methoxypropyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508266) has the molecular formula C29H40BrFIN5O4 and a molecular weight of 748.48 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(3-methoxypropyl)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-(3-methoxypropyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 139508266
• Molecular Formula: C29H40BrFIN5O4
• Molecular Weight: 748.48 g/mol
• Exact Mass: 747.13
• IUPAC Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(3-methoxypropyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: COCCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(I)c(Br)c(F)c3n2)CC1
• InChI: InChI=1S/C29H40BrFIN5O4/c1-28(2,3)41-27(38)37-17-29(18-37)8-13-36(14-9-29)25-20-16-21(32)22(30)23(31)24(20)33-26(34-25)40-19-6-11-35(12-7-19)10-5-15-39-4/h16,19H,5-15,17-18H2,1-4H3
• InChIKey: RBDHQDWQDJDACZ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.48
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-8-fluoro-6-iodo-2-[1-(3-methoxypropyl)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-(3-methoxypropyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508266) is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(3-methoxypropyl)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-(3-methoxypropyl)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-(3-methoxypropyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is COCCCN1CCC(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-(3-methoxypropyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is RBDHQDWQDJDACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BrFIN5O4/c1-28(2,3)41-27(38)37-17-29(18-37)8-13-36(14-9-29)25-20-16-21(32)22(30)23(31)24(20)33-26(34-25)40-19-6-11-35(12-7-19)10-5-15-39-4/h16,19H,5-15,17-18H2,1-4H3.

What are the key properties of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[1-(3-methoxypropyl)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-(3-methoxypropyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 748.48 g/mol, XLogP of 5.85, 7 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-(3-methoxypropyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).