3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one

C21H23FN6O2 — CID 154939812

IUPAC3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one
SMILESCC1CC[C@@H]2C[C@H](n3c(=O)c(-n4cc(F)c(N)nc4=O)nc4ccccc43)CC1N2
InChIInChI=1S/C21H23FN6O2/c1-11-6-7-12-8-13(9-16(11)24-12)28-17-5-3-2-4-15(17)25-19(20(28)29)27-10-14(22)18(23)26-21(27)30/h2-5,10-13,16,24H,6-9H2,1H3,(H2,23,26,30)/t11?,12-,13+,16?/m1/s1
InChIKeyWJAYCLOQCASDAE-WULFKBJJSA-N
MW410.45 g/mol
LogP1.76
Rot. Bonds2

About 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one

3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one (PubChem CID 154939812) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one.

Molecular Properties

Compound Name3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one
PubChem CID154939812
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one
SMILESCC1CC[C@@H]2C[C@H](n3c(=O)c(-n4cc(F)c(N)nc4=O)nc4ccccc43)CC1N2
InChIInChI=1S/C21H23FN6O2/c1-11-6-7-12-8-13(9-16(11)24-12)28-17-5-3-2-4-15(17)25-19(20(28)29)27-10-14(22)18(23)26-21(27)30/h2-5,10-13,16,24H,6-9H2,1H3,(H2,23,26,30)/t11?,12-,13+,16?/m1/s1
InChIKeyWJAYCLOQCASDAE-WULFKBJJSA-N
XLogP1.76
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.76
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-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one?
The IUPAC name of 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one (CID 154939812) is 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one.
What is the SMILES notation for 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one?
The canonical SMILES for 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one is CC1CC[C@@H]2C[C@H](n3c(=O)c(-n4cc(F)c(N)nc4=O)nc4ccccc43)CC1N2.
What is the InChIKey of 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one?
The InChIKey is WJAYCLOQCASDAE-WULFKBJJSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-11-6-7-12-8-13(9-16(11)24-12)28-17-5-3-2-4-15(17)25-19(20(28)29)27-10-14(22)18(23)26-21(27)30/h2-5,10-13,16,24H,6-9H2,1H3,(H2,23,26,30)/t11?,12-,13+,16?/m1/s1.
What are the key properties of 3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one?
3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one has a molecular weight of 410.45 g/mol, XLogP of 1.76, 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-[(1R,3S)-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one is sourced from PubChem (CID 154939812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).