(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane

C46H49F3N10O8S — CID 166169013

About (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane

(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 166169013) has the molecular formula C46H49F3N10O8S and a molecular weight of 959.02 g/mol. Its IUPAC name is (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane
• PubChem CID: 166169013
• Molecular Formula: C46H49F3N10O8S
• Molecular Weight: 959.02 g/mol
• Exact Mass: 958.34
• IUPAC Name: (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C(=O)CN6CCC(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)C(F)(F)C6)CC5)C4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C46H49F3N10O8S/c1-4-55(2)68(64,65)54-37-11-9-35(47)42(33(37)22-50)67-29-6-10-36-32(20-29)44(63)59(26-51-36)28-21-45(66-24-28)14-17-58(18-15-45)40(61)23-57-16-13-34(46(48,49)25-57)27-5-7-30-38(19-27)56(3)53-41(30)31-8-12-39(60)52-43(31)62/h5-7,9-11,19-20,26,28,31,34,54H,4,8,12-18,21,23-25H2,1-3H3,(H,52,60,62)/t28-,31?,34?/m1/s1
• InChIKey: UINBESXFTODETJ-GWTBAIFWSA-N
• XLogP: 4.66
• TPSA: 214.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.02
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane (CID 166169013) is (3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C(=O)CN6CCC(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)C(F)(F)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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane?

The InChIKey is UINBESXFTODETJ-GWTBAIFWSA-N. The full InChI is InChI=1S/C46H49F3N10O8S/c1-4-55(2)68(64,65)54-37-11-9-35(47)42(33(37)22-50)67-29-6-10-36-32(20-29)44(63)59(26-51-36)28-21-45(66-24-28)14-17-58(18-15-45)40(61)23-57-16-13-34(46(48,49)25-57)27-5-7-30-38(19-27)56(3)53-41(30)31-8-12-39(60)52-43(31)62/h5-7,9-11,19-20,26,28,31,34,54H,4,8,12-18,21,23-25H2,1-3H3,(H,52,60,62)/t28-,31?,34?/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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane?

(3R)-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-8-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 959.02 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 14 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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 166169013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).