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

C28H39BrFN5O3 — CID 166832473

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

tert-butyl 7-[7-bromo-8-fluoro-6-methyl-2-(1-methylazepan-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 166832473) has the molecular formula C28H39BrFN5O3 and a molecular weight of 592.55 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-fluoro-6-methyl-2-(1-methylazepan-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-methyl-2-(1-methylazepan-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 166832473
• Molecular Formula: C28H39BrFN5O3
• Molecular Weight: 592.55 g/mol
• Exact Mass: 591.22
• IUPAC Name: tert-butyl 7-[7-bromo-8-fluoro-6-methyl-2-(1-methylazepan-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCCN(C)CC3)nc2c(F)c1Br
• InChI: InChI=1S/C28H39BrFN5O3/c1-18-15-20-23(22(30)21(18)29)31-25(37-19-7-6-11-33(5)12-8-19)32-24(20)34-13-9-28(10-14-34)16-35(17-28)26(36)38-27(2,3)4/h15,19H,6-14,16-17H2,1-5H3
• InChIKey: IGFFIAAPFLEVTD-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-8-fluoro-6-methyl-2-(1-methylazepan-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-methyl-2-(1-methylazepan-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 166832473) is tert-butyl 7-[7-bromo-8-fluoro-6-methyl-2-(1-methylazepan-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-methyl-2-(1-methylazepan-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-methyl-2-(1-methylazepan-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCCN(C)CC3)nc2c(F)c1Br.

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

The InChIKey is IGFFIAAPFLEVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BrFN5O3/c1-18-15-20-23(22(30)21(18)29)31-25(37-19-7-6-11-33(5)12-8-19)32-24(20)34-13-9-28(10-14-34)16-35(17-28)26(36)38-27(2,3)4/h15,19H,6-14,16-17H2,1-5H3.

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

tert-butyl 7-[7-bromo-8-fluoro-6-methyl-2-(1-methylazepan-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 592.55 g/mol, XLogP of 5.54, 3 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-8-fluoro-6-methyl-2-(1-methylazepan-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 166832473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).