1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one

C19H22N6O2 — CID 163723507

IUPAC1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one
SMILESCN1[C@@H]2CCC[C@H]1CC(n1c(=O)c(-n3nc[nH]c3=O)nc3ccccc31)C2
InChIInChI=1S/C19H22N6O2/c1-23-12-5-4-6-13(23)10-14(9-12)24-16-8-3-2-7-15(16)22-17(18(24)26)25-19(27)20-11-21-25/h2-3,7-8,11-14H,4-6,9-10H2,1H3,(H,20,21,27)/t12-,13+,14?
InChIKeyKTQGEIAIFJJAEC-PBWFPOADSA-N
MW366.43 g/mol
LogP1.46
Rot. Bonds2

About 1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one

1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one (PubChem CID 163723507) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one.

Molecular Properties

Compound Name1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one
PubChem CID163723507
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one
SMILESCN1[C@@H]2CCC[C@H]1CC(n1c(=O)c(-n3nc[nH]c3=O)nc3ccccc31)C2
InChIInChI=1S/C19H22N6O2/c1-23-12-5-4-6-13(23)10-14(9-12)24-16-8-3-2-7-15(16)22-17(18(24)26)25-19(27)20-11-21-25/h2-3,7-8,11-14H,4-6,9-10H2,1H3,(H,20,21,27)/t12-,13+,14?
InChIKeyKTQGEIAIFJJAEC-PBWFPOADSA-N
XLogP1.46
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one?
The IUPAC name of 1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one (CID 163723507) is 1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one.
What is the SMILES notation for 1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one?
The canonical SMILES for 1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one is CN1[C@@H]2CCC[C@H]1CC(n1c(=O)c(-n3nc[nH]c3=O)nc3ccccc31)C2.
What is the InChIKey of 1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one?
The InChIKey is KTQGEIAIFJJAEC-PBWFPOADSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-23-12-5-4-6-13(23)10-14(9-12)24-16-8-3-2-7-15(16)22-17(18(24)26)25-19(27)20-11-21-25/h2-3,7-8,11-14H,4-6,9-10H2,1H3,(H,20,21,27)/t12-,13+,14?.
What are the key properties of 1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one?
1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one has a molecular weight of 366.43 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one is sourced from PubChem (CID 163723507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).