2-[3-(8-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione

C46H56F2N10O4S — CID 177011671

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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione (PubChem CID 177011671) has the molecular formula C46H56F2N10O4S and a molecular weight of 883.08 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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
• PubChem CID: 177011671
• Molecular Formula: C46H56F2N10O4S
• Molecular Weight: 883.08 g/mol
• Exact Mass: 882.42
• 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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione
• SMILES: CC.CCN(C)SNc1ccc(F)c(Oc2ccc3ncc(C4COC5(CCN(C6CCCCC6)CC5)C4)nc3c2)c1C#N.Cn1nc(N2CCC(=O)NC2=O)c2cc(F)ccc21
• InChI: InChI=1S/C32H39FN6O2S.C12H11FN4O2.C2H6/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;1-16-9-3-2-7(13)6-8(9)11(15-16)17-5-4-10(18)14-12(17)19;1-2/h9-12,17,20,22-23,37H,3-8,13-16,18,21H2,1-2H3;2-3,6H,4-5H2,1H3,(H,14,18,19);1-2H3
• InChIKey: BXGWEYUMWRCOJH-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 153.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.08
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-cyclohexyl-1-oxa-8-azaspiro[4.5]decan-3-yl)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione (CID 177011671) 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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione is CC.CCN(C)SNc1ccc(F)c(Oc2ccc3ncc(C4COC5(CCN(C6CCCCC6)CC5)C4)nc3c2)c1C#N.Cn1nc(N2CCC(=O)NC2=O)c2cc(F)ccc21.

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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione?

The InChIKey is BXGWEYUMWRCOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O2S.C12H11FN4O2.C2H6/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;1-16-9-3-2-7(13)6-8(9)11(15-16)17-5-4-10(18)14-12(17)19;1-2/h9-12,17,20,22-23,37H,3-8,13-16,18,21H2,1-2H3;2-3,6H,4-5H2,1H3,(H,14,18,19);1-2H3.

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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione has a molecular weight of 883.08 g/mol, XLogP of 9.22, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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;ethane;1-(5-fluoro-1-methylindazol-3-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177011671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).