(3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane

C43H48F2N10O7S — CID 177011231

About (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane

(3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 177011231) has the molecular formula C43H48F2N10O7S and a molecular weight of 886.98 g/mol. Its IUPAC name is (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

• Compound Name: (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane
• PubChem CID: 177011231
• Molecular Formula: C43H48F2N10O7S
• Molecular Weight: 886.98 g/mol
• Exact Mass: 886.34
• IUPAC Name: (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3c(c2)C(O)N([C@@H]2CO[C@]4(CCN(C5CCC(c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)CC5)C4)C2)C=N3)c1C#N
• InChI: InChI=1S/C43H48F2N10O7S/c1-4-51(2)63(59,60)50-36-12-10-33(44)39(32(36)21-46)62-28-9-11-35-30(17-28)41(57)55(24-47-35)27-20-43(61-22-27)14-16-53(23-43)26-7-5-25(6-8-26)29-19-37-31(18-34(29)45)40(49-52(37)3)54-15-13-38(56)48-42(54)58/h9-12,17-19,24-27,41,50,57H,4-8,13-16,20,22-23H2,1-3H3,(H,48,56,58)/t25?,26?,27-,41?,43+/m0/s1
• InChIKey: VKXIRVBXFVFQSZ-PWYHJUNFSA-N
• XLogP: 5.50
• TPSA: 197.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.98
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane?

The IUPAC name of (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane (CID 177011231) is (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane.

What is the SMILES notation for (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane?

The canonical SMILES for (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3c(c2)C(O)N([C@@H]2CO[C@]4(CCN(C5CCC(c6cc7c(cc6F)c(N6CCC(=O)NC6=O)nn7C)CC5)C4)C2)C=N3)c1C#N.

What is the InChIKey of (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane?

The InChIKey is VKXIRVBXFVFQSZ-PWYHJUNFSA-N. The full InChI is InChI=1S/C43H48F2N10O7S/c1-4-51(2)63(59,60)50-36-12-10-33(44)39(32(36)21-46)62-28-9-11-35-30(17-28)41(57)55(24-47-35)27-20-43(61-22-27)14-16-53(23-43)26-7-5-25(6-8-26)29-19-37-31(18-34(29)45)40(49-52(37)3)54-15-13-38(56)48-42(54)58/h9-12,17-19,24-27,41,50,57H,4-8,13-16,20,22-23H2,1-3H3,(H,48,56,58)/t25?,26?,27-,41?,43+/m0/s1.

What are the key properties of (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane?

(3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 886.98 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-hydroxy-4H-quinazolin-3-yl]-7-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 177011231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).