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

C30H43BrFN5O4 — CID 166832319

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

tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 166832319) has the molecular formula C30H43BrFN5O4 and a molecular weight of 636.61 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-[1-(2-methoxyethyl)piperidin-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-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 166832319
• Molecular Formula: C30H43BrFN5O4
• Molecular Weight: 636.61 g/mol
• Exact Mass: 635.25
• IUPAC Name: tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-[1-(2-methoxyethyl)piperidin-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(CCOC)CC3)nc2c(F)c1Br
• InChI: InChI=1S/C30H43BrFN5O4/c1-6-20-17-22-25(24(32)23(20)31)33-27(40-21-7-11-35(12-8-21)15-16-39-5)34-26(22)36-13-9-30(10-14-36)18-37(19-30)28(38)41-29(2,3)4/h17,21H,6-16,18-19H2,1-5H3
• InChIKey: FPPBFJBEXMNCMW-UHFFFAOYSA-N
• XLogP: 5.42
• 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	636.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-[1-(2-methoxyethyl)piperidin-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-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 166832319) is tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-[1-(2-methoxyethyl)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-6-ethyl-8-fluoro-2-[1-(2-methoxyethyl)piperidin-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-[1-(2-methoxyethyl)piperidin-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(CCOC)CC3)nc2c(F)c1Br.

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

The InChIKey is FPPBFJBEXMNCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43BrFN5O4/c1-6-20-17-22-25(24(32)23(20)31)33-27(40-21-7-11-35(12-8-21)15-16-39-5)34-26(22)36-13-9-30(10-14-36)18-37(19-30)28(38)41-29(2,3)4/h17,21H,6-16,18-19H2,1-5H3.

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

tert-butyl 7-[7-bromo-6-ethyl-8-fluoro-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 636.61 g/mol, XLogP of 5.42, 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-6-ethyl-8-fluoro-2-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 166832319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).