2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione

C44H49F2N9O3S — CID 177012054

About 2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione

2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione (PubChem CID 177012054) has the molecular formula C44H49F2N9O3S and a molecular weight of 822.00 g/mol. Its IUPAC name is 2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
• PubChem CID: 177012054
• Molecular Formula: C44H49F2N9O3S
• Molecular Weight: 822.00 g/mol
• Exact Mass: 821.36
• IUPAC Name: 2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
• SMILES: CC(C)SNc1ccc(F)c(Oc2ccc3ncc(C4CC5(CCN(C6CCCCC6)CC5)C4)nc3c2)c1C#N.Cn1nc(N2CCC(=O)NC2=O)c2cc(F)ccc21
• InChI: InChI=1S/C32H38FN5OS.C12H11FN4O2/c1-21(2)40-37-27-11-9-26(33)31(25(27)19-34)39-24-8-10-28-29(16-24)36-30(20-35-28)22-17-32(18-22)12-14-38(15-13-32)23-6-4-3-5-7-23;1-16-9-3-2-7(13)6-8(9)11(15-16)17-5-4-10(18)14-12(17)19/h8-11,16,20-23,37H,3-7,12-15,17-18H2,1-2H3;2-3,6H,4-5H2,1H3,(H,14,18,19)
• InChIKey: KQSSQTISYWLSGW-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 141.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.00
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?

The IUPAC name of 2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione (CID 177012054) is 2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione.

What is the SMILES notation for 2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?

The canonical SMILES for 2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione is CC(C)SNc1ccc(F)c(Oc2ccc3ncc(C4CC5(CCN(C6CCCCC6)CC5)C4)nc3c2)c1C#N.Cn1nc(N2CCC(=O)NC2=O)c2cc(F)ccc21.

What is the InChIKey of 2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?

The InChIKey is KQSSQTISYWLSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5OS.C12H11FN4O2/c1-21(2)40-37-27-11-9-26(33)31(25(27)19-34)39-24-8-10-28-29(16-24)36-30(20-35-28)22-17-32(18-22)12-14-38(15-13-32)23-6-4-3-5-7-23;1-16-9-3-2-7(13)6-8(9)11(15-16)17-5-4-10(18)14-12(17)19/h8-11,16,20-23,37H,3-7,12-15,17-18H2,1-2H3;2-3,6H,4-5H2,1H3,(H,14,18,19).

What are the key properties of 2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?

2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione has a molecular weight of 822.00 g/mol, XLogP of 9.35, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(7-cyclohexyl-7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-(propan-2-ylsulfanylamino)benzonitrile;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177012054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).