(3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane

C40H42F5N7O6S — CID 177106157

About (3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane

(3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 177106157) has the molecular formula C40H42F5N7O6S and a molecular weight of 843.88 g/mol. Its IUPAC name is (3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: (3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane
• PubChem CID: 177106157
• Molecular Formula: C40H42F5N7O6S
• Molecular Weight: 843.88 g/mol
• Exact Mass: 843.28
• IUPAC Name: (3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C6CCC(c7ccc(C(=O)C(F)(F)F)c(N)c7F)CC6)CC5)C4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C40H42F5N7O6S/c1-3-50(2)59(55,56)49-33-13-11-31(41)36(30(33)20-46)58-26-8-12-32-29(18-26)38(54)52(22-48-32)25-19-39(57-21-25)14-16-51(17-15-39)24-6-4-23(5-7-24)27-9-10-28(35(47)34(27)42)37(53)40(43,44)45/h8-13,18,22-25,49H,3-7,14-17,19,21,47H2,1-2H3/t23?,24?,25-/m1/s1
• InChIKey: JZBAFSHHTNXRKE-DDJHWDJXSA-N
• XLogP: 6.80
• TPSA: 172.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.88
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane (CID 177106157) is (3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane.

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

The canonical SMILES for (3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn([C@H]4COC5(CCN(C6CCC(c7ccc(C(=O)C(F)(F)F)c(N)c7F)CC6)CC5)C4)c(=O)c3c2)c1C#N.

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

The InChIKey is JZBAFSHHTNXRKE-DDJHWDJXSA-N. The full InChI is InChI=1S/C40H42F5N7O6S/c1-3-50(2)59(55,56)49-33-13-11-31(41)36(30(33)20-46)58-26-8-12-32-29(18-26)38(54)52(22-48-32)25-19-39(57-21-25)14-16-51(17-15-39)24-6-4-23(5-7-24)27-9-10-28(35(47)34(27)42)37(53)40(43,44)45/h8-13,18,22-25,49H,3-7,14-17,19,21,47H2,1-2H3/t23?,24?,25-/m1/s1.

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

(3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 843.88 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-[4-[3-amino-2-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]cyclohexyl]-3-[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 177106157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).