6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one

C23H24FN7O3 — CID 137441881

IUPAC6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
SMILESO=C1COc2ncc(CNC3CCN(C[C@@H]4Cn5c(=O)cnc6ccc(F)c4c65)CC3)nc2N1
InChIInChI=1S/C23H24FN7O3/c24-16-1-2-17-21-20(16)13(11-31(21)19(33)9-26-17)10-30-5-3-14(4-6-30)25-7-15-8-27-23-22(28-15)29-18(32)12-34-23/h1-2,8-9,13-14,25H,3-7,10-12H2,(H,28,29,32)/t13-/m1/s1
InChIKeyKEURKSVMSWDJNS-CYBMUJFWSA-N
MW465.49 g/mol
LogP1.01
Rot. Bonds5

About 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one

6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one (PubChem CID 137441881) has the molecular formula C23H24FN7O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
PubChem CID137441881
Molecular FormulaC23H24FN7O3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC Name6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
SMILESO=C1COc2ncc(CNC3CCN(C[C@@H]4Cn5c(=O)cnc6ccc(F)c4c65)CC3)nc2N1
InChIInChI=1S/C23H24FN7O3/c24-16-1-2-17-21-20(16)13(11-31(21)19(33)9-26-17)10-30-5-3-14(4-6-30)25-7-15-8-27-23-22(28-15)29-18(32)12-34-23/h1-2,8-9,13-14,25H,3-7,10-12H2,(H,28,29,32)/t13-/m1/s1
InChIKeyKEURKSVMSWDJNS-CYBMUJFWSA-N
XLogP1.01
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one (CID 137441881) is 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one is O=C1COc2ncc(CNC3CCN(C[C@@H]4Cn5c(=O)cnc6ccc(F)c4c65)CC3)nc2N1.
What is the InChIKey of 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?
The InChIKey is KEURKSVMSWDJNS-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24FN7O3/c24-16-1-2-17-21-20(16)13(11-31(21)19(33)9-26-17)10-30-5-3-14(4-6-30)25-7-15-8-27-23-22(28-15)29-18(32)12-34-23/h1-2,8-9,13-14,25H,3-7,10-12H2,(H,28,29,32)/t13-/m1/s1.
What are the key properties of 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?
6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one has a molecular weight of 465.49 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[[(3R)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 137441881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).