2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

C24H25FN6O2S — CID 177011919

IUPAC2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
SMILESCCN(C)SNc1ccc(F)c(Oc2ccc3ncc(OC4CC5(CNC5)C4)nc3c2)c1C#N
InChIInChI=1S/C24H25FN6O2S/c1-3-31(2)34-30-19-7-5-18(25)23(17(19)11-26)33-15-4-6-20-21(8-15)29-22(12-28-20)32-16-9-24(10-16)13-27-14-24/h4-8,12,16,27,30H,3,9-10,13-14H2,1-2H3
InChIKeyYREFLOQLUATXCY-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.49
Rot. Bonds8

About 2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile

2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (PubChem CID 177011919) has the molecular formula C24H25FN6O2S and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
PubChem CID177011919
Molecular FormulaC24H25FN6O2S
Molecular Weight480.57 g/mol
Exact Mass480.17
IUPAC Name2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
SMILESCCN(C)SNc1ccc(F)c(Oc2ccc3ncc(OC4CC5(CNC5)C4)nc3c2)c1C#N
InChIInChI=1S/C24H25FN6O2S/c1-3-31(2)34-30-19-7-5-18(25)23(17(19)11-26)33-15-4-6-20-21(8-15)29-22(12-28-20)32-16-9-24(10-16)13-27-14-24/h4-8,12,16,27,30H,3,9-10,13-14H2,1-2H3
InChIKeyYREFLOQLUATXCY-UHFFFAOYSA-N
XLogP4.49
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168481
2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168027
2-[3-(8-cyclohexyl-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011318
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
2-[3-(1-cyclohexyloxypropan-2-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 177011433
2-[3-(3,3-dipropylcyclobutyl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-fluoropyrrolidin-1-yl)sulfanylamino]benzonitrile
CID 177011156
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
2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile
CID 177011580
6-[[ethyl(methyl)amino]sulfanylamino]-3-fluoro-2-[3-[8-[2-[5-fluoro-1-methyl-3-[methyl(3-oxopropyl)amino]indazol-6-yl]-2-azaspiro[3.3]heptan-6-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]quinoxalin-6-yl]oxybenzonitrile;N-methylformamide
CID 177011741
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;molecular hydrogen
CID 177011945
S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate
CID 177010592
3-fluoro-6-[[2-hydroxyethyl(methyl)amino]sulfanylamino]-2-[3-(1-oxaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile
CID 177011449

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The IUPAC name of 2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile (CID 177011919) is 2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The canonical SMILES for 2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is CCN(C)SNc1ccc(F)c(Oc2ccc3ncc(OC4CC5(CNC5)C4)nc3c2)c1C#N.
What is the InChIKey of 2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
The InChIKey is YREFLOQLUATXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2S/c1-3-31(2)34-30-19-7-5-18(25)23(17(19)11-26)33-15-4-6-20-21(8-15)29-22(12-28-20)32-16-9-24(10-16)13-27-14-24/h4-8,12,16,27,30H,3,9-10,13-14H2,1-2H3.
What are the key properties of 2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile?
2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile has a molecular weight of 480.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-azaspiro[3.3]heptan-6-yloxy)quinoxalin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 177011919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).