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

C33H38BrFIN5O5 — CID 139508294

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

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139508294) has the molecular formula C33H38BrFIN5O5 and a molecular weight of 810.50 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-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-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 139508294
• Molecular Formula: C33H38BrFIN5O5
• Molecular Weight: 810.50 g/mol
• Exact Mass: 809.11
• IUPAC Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CCN(c3nc(OC4CCN(C(=O)OCc5ccccc5)CC4)nc4c(F)c(Br)c(I)cc34)CC2)C1
• InChI: InChI=1S/C33H38BrFIN5O5/c1-32(2,3)46-31(43)41-19-33(20-41)11-15-39(16-12-33)28-23-17-24(36)25(34)26(35)27(23)37-29(38-28)45-22-9-13-40(14-10-22)30(42)44-18-21-7-5-4-6-8-21/h4-8,17,22H,9-16,18-20H2,1-3H3
• InChIKey: ONEKDYADKVEXDV-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 97.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.50
LogP ≤ 5	7.15
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-phenylmethoxycarbonylpiperidin-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-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139508294) is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-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-phenylmethoxycarbonylpiperidin-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-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3nc(OC4CCN(C(=O)OCc5ccccc5)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-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is ONEKDYADKVEXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrFIN5O5/c1-32(2,3)46-31(43)41-19-33(20-41)11-15-39(16-12-33)28-23-17-24(36)25(34)26(35)27(23)37-29(38-28)45-22-9-13-40(14-10-22)30(42)44-18-21-7-5-4-6-8-21/h4-8,17,22H,9-16,18-20H2,1-3H3.

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

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 810.50 g/mol, XLogP of 7.15, 5 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-phenylmethoxycarbonylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139508294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).