2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile

C27H29FN6OS2 — CID 177011580

IUPAC2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile
SMILESN#Cc1c(NSN2CCC(S)C2)ccc(F)c1Oc1ccc2ncc(C3CC4(CCNCC4)C3)nc2c1
InChIInChI=1S/C27H29FN6OS2/c28-21-2-4-22(33-37-34-10-5-19(36)16-34)20(14-29)26(21)35-18-1-3-23-24(11-18)32-25(15-31-23)17-12-27(13-17)6-8-30-9-7-27/h1-4,11,15,17,19,30,33,36H,5-10,12-13,16H2
InChIKeyVIQSMLMGNCAOPH-UHFFFAOYSA-N
MW536.70 g/mol
LogP5.66
Rot. Bonds6

About 2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile

2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile (PubChem CID 177011580) has the molecular formula C27H29FN6OS2 and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile.

Molecular Properties

Compound Name2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile
PubChem CID177011580
Molecular FormulaC27H29FN6OS2
Molecular Weight536.70 g/mol
Exact Mass536.18
IUPAC Name2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile
SMILESN#Cc1c(NSN2CCC(S)C2)ccc(F)c1Oc1ccc2ncc(C3CC4(CCNCC4)C3)nc2c1
InChIInChI=1S/C27H29FN6OS2/c28-21-2-4-22(33-37-34-10-5-19(36)16-34)20(14-29)26(21)35-18-1-3-23-24(11-18)32-25(15-31-23)17-12-27(13-17)6-8-30-9-7-27/h1-4,11,15,17,19,30,33,36H,5-10,12-13,16H2
InChIKeyVIQSMLMGNCAOPH-UHFFFAOYSA-N
XLogP5.66
TPSA86.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile?
The IUPAC name of 2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile (CID 177011580) is 2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile.
What is the SMILES notation for 2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile?
The canonical SMILES for 2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile is N#Cc1c(NSN2CCC(S)C2)ccc(F)c1Oc1ccc2ncc(C3CC4(CCNCC4)C3)nc2c1.
What is the InChIKey of 2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile?
The InChIKey is VIQSMLMGNCAOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6OS2/c28-21-2-4-22(33-37-34-10-5-19(36)16-34)20(14-29)26(21)35-18-1-3-23-24(11-18)32-25(15-31-23)17-12-27(13-17)6-8-30-9-7-27/h1-4,11,15,17,19,30,33,36H,5-10,12-13,16H2.
What are the key properties of 2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile?
2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile has a molecular weight of 536.70 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-azaspiro[3.5]nonan-2-yl)quinoxalin-6-yl]oxy-3-fluoro-6-[(3-sulfanylpyrrolidin-1-yl)sulfanylamino]benzonitrile is sourced from PubChem (CID 177011580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).