tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate

C32H38BrFN6O6S — CID 166168800

About tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 166168800) has the molecular formula C32H38BrFN6O6S and a molecular weight of 733.66 g/mol. Its IUPAC name is tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 166168800
• Molecular Formula: C32H38BrFN6O6S
• Molecular Weight: 733.66 g/mol
• Exact Mass: 732.17
• IUPAC Name: tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C4CCC5(CCN(C(=O)OC(C)(C)C)CC5)C4)c(=O)c3c2Br)c1C#N
• InChI: InChI=1S/C32H38BrFN6O6S/c1-6-38(5)47(43,44)37-23-8-7-22(34)28(21(23)18-35)45-25-10-9-24-26(27(25)33)29(41)40(19-36-24)20-11-12-32(17-20)13-15-39(16-14-32)30(42)46-31(2,3)4/h7-10,19-20,37H,6,11-17H2,1-5H3
• InChIKey: LINQRGJFVZVVIN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 146.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.66
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate (CID 166168800) is tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C4CCC5(CCN(C(=O)OC(C)(C)C)CC5)C4)c(=O)c3c2Br)c1C#N.

What is the InChIKey of tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is LINQRGJFVZVVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrFN6O6S/c1-6-38(5)47(43,44)37-23-8-7-22(34)28(21(23)18-35)45-25-10-9-24-26(27(25)33)29(41)40(19-36-24)20-11-12-32(17-20)13-15-39(16-14-32)30(42)46-31(2,3)4/h7-10,19-20,37H,6,11-17H2,1-5H3.

What are the key properties of tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate?

tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 733.66 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-bromo-6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 166168800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).