2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione

C43H50F2N8O4S — CID 177011275

About 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione

2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione (PubChem CID 177011275) has the molecular formula C43H50F2N8O4S and a molecular weight of 812.99 g/mol. Its IUPAC name is 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione.

Molecular Properties

• Compound Name: 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione
• PubChem CID: 177011275
• Molecular Formula: C43H50F2N8O4S
• Molecular Weight: 812.99 g/mol
• Exact Mass: 812.36
• IUPAC Name: 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione
• SMILES: CCN(C)SNc1ccc(F)c(Oc2ccc3ncc(C4COC5(CCN(C6CCCCC6)CC5)C4)nc3c2)c1C#N.O=C1CCC(Nc2cccc(F)c2)C(=O)N1
• InChI: InChI=1S/C32H39FN6O2S.C11H11FN2O2/c1-3-38(2)42-37-27-12-10-26(33)31(25(27)19-34)41-24-9-11-28-29(17-24)36-30(20-35-28)22-18-32(40-21-22)13-15-39(16-14-32)23-7-5-4-6-8-23;12-7-2-1-3-8(6-7)13-9-4-5-10(15)14-11(9)16/h9-12,17,20,22-23,37H,3-8,13-16,18,21H2,1-2H3;1-3,6,9,13H,4-5H2,(H,14,15,16)
• InChIKey: MAMBFOOBGPAVRG-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 144.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.99
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione?

The IUPAC name of 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione (CID 177011275) is 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione.

What is the SMILES notation for 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione?

The canonical SMILES for 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione is CCN(C)SNc1ccc(F)c(Oc2ccc3ncc(C4COC5(CCN(C6CCCCC6)CC5)C4)nc3c2)c1C#N.O=C1CCC(Nc2cccc(F)c2)C(=O)N1.

What is the InChIKey of 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione?

The InChIKey is MAMBFOOBGPAVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O2S.C11H11FN2O2/c1-3-38(2)42-37-27-12-10-26(33)31(25(27)19-34)41-24-9-11-28-29(17-24)36-30(20-35-28)22-18-32(40-21-22)13-15-39(16-14-32)23-7-5-4-6-8-23;12-7-2-1-3-8(6-7)13-9-4-5-10(15)14-11(9)16/h9-12,17,20,22-23,37H,3-8,13-16,18,21H2,1-2H3;1-3,6,9,13H,4-5H2,(H,14,15,16).

What are the key properties of 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione?

2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione has a molecular weight of 812.99 g/mol, XLogP of 8.07, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;3-(3-fluoroanilino)piperidine-2,6-dione is sourced from PubChem (CID 177011275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).