2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile

C44H48F2N10O6S — CID 177011259

About 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile

2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile (PubChem CID 177011259) has the molecular formula C44H48F2N10O6S and a molecular weight of 882.99 g/mol. Its IUPAC name is 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile
• PubChem CID: 177011259
• Molecular Formula: C44H48F2N10O6S
• Molecular Weight: 882.99 g/mol
• Exact Mass: 882.34
• IUPAC Name: 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile
• SMILES: CN(CCO)SNc1ccc(F)c(Oc2ccc3ncn(C4COC5(CCN(C6CCC(c7cc8c(cc7F)c(N7CCC(=O)NC7=O)nn8C)CC6)CC5)C4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C44H48F2N10O6S/c1-52(17-18-57)63-51-37-10-8-34(45)40(33(37)23-47)62-29-7-9-36-31(19-29)42(59)56(25-48-36)28-22-44(61-24-28)12-15-54(16-13-44)27-5-3-26(4-6-27)30-21-38-32(20-35(30)46)41(50-53(38)2)55-14-11-39(58)49-43(55)60/h7-10,19-21,25-28,51,57H,3-6,11-18,22,24H2,1-2H3,(H,49,58,60)
• InChIKey: IWAMZPWWDURQCL-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 183.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.99
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile?

The IUPAC name of 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile (CID 177011259) is 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile.

What is the SMILES notation for 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile?

The canonical SMILES for 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile is CN(CCO)SNc1ccc(F)c(Oc2ccc3ncn(C4COC5(CCN(C6CCC(c7cc8c(cc7F)c(N7CCC(=O)NC7=O)nn8C)CC6)CC5)C4)c(=O)c3c2)c1C#N.

What is the InChIKey of 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile?

The InChIKey is IWAMZPWWDURQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N10O6S/c1-52(17-18-57)63-51-37-10-8-34(45)40(33(37)23-47)62-29-7-9-36-31(19-29)42(59)56(25-48-36)28-22-44(61-24-28)12-15-54(16-13-44)27-5-3-26(4-6-27)30-21-38-32(20-35(30)46)41(50-53(38)2)55-14-11-39(58)49-43(55)60/h7-10,19-21,25-28,51,57H,3-6,11-18,22,24H2,1-2H3,(H,49,58,60).

What are the key properties of 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile?

2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile has a molecular weight of 882.99 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[8-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]cyclohexyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxy-3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]benzonitrile is sourced from PubChem (CID 177011259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).