(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane

C42H44F2N10O7S — CID 177011574

About (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane

(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 177011574) has the molecular formula C42H44F2N10O7S and a molecular weight of 870.94 g/mol. Its IUPAC name is (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane
• PubChem CID: 177011574
• Molecular Formula: C42H44F2N10O7S
• Molecular Weight: 870.94 g/mol
• Exact Mass: 870.31
• IUPAC Name: (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C6CC(c7cc8c(cc7F)c(N7CCC(=O)NC7=O)nn8C)C6)CC5)C4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C42H44F2N10O7S/c1-4-50(2)62(58,59)49-35-8-6-32(43)38(31(35)21-45)61-27-5-7-34-29(17-27)40(56)54(23-46-34)26-20-42(60-22-26)10-13-52(14-11-42)25-15-24(16-25)28-19-36-30(18-33(28)44)39(48-51(36)3)53-12-9-37(55)47-41(53)57/h5-8,17-19,23-26,49H,4,9-16,20,22H2,1-3H3,(H,47,55,57)/t24?,25?,26-/m1/s1
• InChIKey: DQDGNCHRWAOHAA-NRUKRLKBSA-N
• XLogP: 5.02
• TPSA: 197.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.94
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane?

The IUPAC name of (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane (CID 177011574) is (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane.

What is the SMILES notation for (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane?

The canonical SMILES for (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C6CC(c7cc8c(cc7F)c(N7CCC(=O)NC7=O)nn8C)C6)CC5)C4)c(=O)c3c2)c1C#N.

What is the InChIKey of (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane?

The InChIKey is DQDGNCHRWAOHAA-NRUKRLKBSA-N. The full InChI is InChI=1S/C42H44F2N10O7S/c1-4-50(2)62(58,59)49-35-8-6-32(43)38(31(35)21-45)61-27-5-7-34-29(17-27)40(56)54(23-46-34)26-20-42(60-22-26)10-13-52(14-11-42)25-15-24(16-25)28-19-36-30(18-33(28)44)39(48-51(36)3)53-12-9-37(55)47-41(53)57/h5-8,17-19,23-26,49H,4,9-16,20,22H2,1-3H3,(H,47,55,57)/t24?,25?,26-/m1/s1.

What are the key properties of (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane?

(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 870.94 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclobutyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 177011574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).