3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane

C30H39FN6O2 — CID 144564439

IUPAC3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane
SMILESCC1CC[C@@H]2CCCC1C2.Nc1nc(=O)n(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4)c2=O)cc1F
InChIInChI=1S/C20H21FN6O2.C10H18/c21-14-10-26(20(29)25-17(14)22)18-19(28)27(16-7-2-1-6-15(16)24-18)13-8-11-4-3-5-12(9-13)23-11;1-8-5-6-9-3-2-4-10(8)7-9/h1-2,6-7,10-13,23H,3-5,8-9H2,(H2,22,25,29);8-10H,2-7H2,1H3/t11-,12+,13?;8?,9-,10?/m.0/s1
InChIKeyXVRUOFRVEAIJAJ-KUMNFQDFSA-N
MW534.68 g/mol
LogP4.73
Rot. Bonds2

About 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane

3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane (PubChem CID 144564439) has the molecular formula C30H39FN6O2 and a molecular weight of 534.68 g/mol. Its IUPAC name is 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane
PubChem CID144564439
Molecular FormulaC30H39FN6O2
Molecular Weight534.68 g/mol
Exact Mass534.31
IUPAC Name3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane
SMILESCC1CC[C@@H]2CCCC1C2.Nc1nc(=O)n(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4)c2=O)cc1F
InChIInChI=1S/C20H21FN6O2.C10H18/c21-14-10-26(20(29)25-17(14)22)18-19(28)27(16-7-2-1-6-15(16)24-18)13-8-11-4-3-5-12(9-13)23-11;1-8-5-6-9-3-2-4-10(8)7-9/h1-2,6-7,10-13,23H,3-5,8-9H2,(H2,22,25,29);8-10H,2-7H2,1H3/t11-,12+,13?;8?,9-,10?/m.0/s1
InChIKeyXVRUOFRVEAIJAJ-KUMNFQDFSA-N
XLogP4.73
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane?
The IUPAC name of 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane (CID 144564439) is 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane?
The canonical SMILES for 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane is CC1CC[C@@H]2CCCC1C2.Nc1nc(=O)n(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4)c2=O)cc1F.
What is the InChIKey of 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane?
The InChIKey is XVRUOFRVEAIJAJ-KUMNFQDFSA-N. The full InChI is InChI=1S/C20H21FN6O2.C10H18/c21-14-10-26(20(29)25-17(14)22)18-19(28)27(16-7-2-1-6-15(16)24-18)13-8-11-4-3-5-12(9-13)23-11;1-8-5-6-9-3-2-4-10(8)7-9/h1-2,6-7,10-13,23H,3-5,8-9H2,(H2,22,25,29);8-10H,2-7H2,1H3/t11-,12+,13?;8?,9-,10?/m.0/s1.
What are the key properties of 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane?
3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane has a molecular weight of 534.68 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane is sourced from PubChem (CID 144564439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).