4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione

C24H31N3O2 — CID 70849443

IUPAC4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2ccccc2n([C@H]2C[C@H]3N(C4CCCCCCC4)[C@@H]4CCCC243)c1=O
InChIInChI=1S/C24H31N3O2/c28-22-23(29)27(18-12-7-6-11-17(18)25-22)21-15-20-24(21)14-8-13-19(24)26(20)16-9-4-2-1-3-5-10-16/h6-7,11-12,16,19-21H,1-5,8-10,13-15H2,(H,25,28)/t19-,20-,21+,24?/m1/s1
InChIKeyIUBVCXSJDRXCEP-IOTXOVQSSA-N
MW393.53 g/mol
LogP3.97
Rot. Bonds2

About 4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione

4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione (PubChem CID 70849443) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione
PubChem CID70849443
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2ccccc2n([C@H]2C[C@H]3N(C4CCCCCCC4)[C@@H]4CCCC243)c1=O
InChIInChI=1S/C24H31N3O2/c28-22-23(29)27(18-12-7-6-11-17(18)25-22)21-15-20-24(21)14-8-13-19(24)26(20)16-9-4-2-1-3-5-10-16/h6-7,11-12,16,19-21H,1-5,8-10,13-15H2,(H,25,28)/t19-,20-,21+,24?/m1/s1
InChIKeyIUBVCXSJDRXCEP-IOTXOVQSSA-N
XLogP3.97
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione (CID 70849443) is 4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione is O=c1[nH]c2ccccc2n([C@H]2C[C@H]3N(C4CCCCCCC4)[C@@H]4CCCC243)c1=O.
What is the InChIKey of 4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione?
The InChIKey is IUBVCXSJDRXCEP-IOTXOVQSSA-N. The full InChI is InChI=1S/C24H31N3O2/c28-22-23(29)27(18-12-7-6-11-17(18)25-22)21-15-20-24(21)14-8-13-19(24)26(20)16-9-4-2-1-3-5-10-16/h6-7,11-12,16,19-21H,1-5,8-10,13-15H2,(H,25,28)/t19-,20-,21+,24?/m1/s1.
What are the key properties of 4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione?
4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione has a molecular weight of 393.53 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R,6R)-5-cyclooctyl-5-azatricyclo[4.3.0.01,4]nonan-2-yl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 70849443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).