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

C28H38BrF2N5O3 — CID 166832453

About tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 166832453) has the molecular formula C28H38BrF2N5O3 and a molecular weight of 610.54 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 166832453
• Molecular Formula: C28H38BrF2N5O3
• Molecular Weight: 610.54 g/mol
• Exact Mass: 609.21
• IUPAC Name: tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CCc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(C)CC3F)nc2c(F)c1Br
• InChI: InChI=1S/C28H38BrF2N5O3/c1-6-17-13-18-23(22(31)21(17)29)32-25(38-20-7-10-34(5)14-19(20)30)33-24(18)35-11-8-28(9-12-35)15-36(16-28)26(37)39-27(2,3)4/h13,19-20H,6-12,14-16H2,1-5H3
• InChIKey: PXYZVMUTIQKJDV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 166832453) is tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CCc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(C)CC3F)nc2c(F)c1Br.

What is the InChIKey of tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is PXYZVMUTIQKJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrF2N5O3/c1-6-17-13-18-23(22(31)21(17)29)32-25(38-20-7-10-34(5)14-19(20)30)33-24(18)35-11-8-28(9-12-35)15-36(16-28)26(37)39-27(2,3)4/h13,19-20H,6-12,14-16H2,1-5H3.

What are the key properties of tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 610.54 g/mol, XLogP of 5.35, 4 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-6-ethyl-8-fluoro-2-(3-fluoro-1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 166832453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).