6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one

C22H24FN7O2S — CID 137442020

IUPAC6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
SMILESCOc1cnc2ccc(F)c(CNC3CC(CNCc4cnc5c(n4)NC(=O)CS5)C3)c2n1
InChIInChI=1S/C22H24FN7O2S/c1-32-19-10-26-17-3-2-16(23)15(20(17)30-19)9-25-13-4-12(5-13)6-24-7-14-8-27-22-21(28-14)29-18(31)11-33-22/h2-3,8,10,12-13,24-25H,4-7,9,11H2,1H3,(H,28,29,31)
InChIKeyWASJCNNQULQZSA-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.27
Rot. Bonds8

About 6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one

6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one (PubChem CID 137442020) has the molecular formula C22H24FN7O2S and a molecular weight of 469.55 g/mol. Its IUPAC name is 6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
PubChem CID137442020
Molecular FormulaC22H24FN7O2S
Molecular Weight469.55 g/mol
Exact Mass469.17
IUPAC Name6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
SMILESCOc1cnc2ccc(F)c(CNC3CC(CNCc4cnc5c(n4)NC(=O)CS5)C3)c2n1
InChIInChI=1S/C22H24FN7O2S/c1-32-19-10-26-17-3-2-16(23)15(20(17)30-19)9-25-13-4-12(5-13)6-24-7-14-8-27-22-21(28-14)29-18(31)11-33-22/h2-3,8,10,12-13,24-25H,4-7,9,11H2,1H3,(H,28,29,31)
InChIKeyWASJCNNQULQZSA-UHFFFAOYSA-N
XLogP2.27
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The IUPAC name of 6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one (CID 137442020) is 6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one is COc1cnc2ccc(F)c(CNC3CC(CNCc4cnc5c(n4)NC(=O)CS5)C3)c2n1.
What is the InChIKey of 6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The InChIKey is WASJCNNQULQZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2S/c1-32-19-10-26-17-3-2-16(23)15(20(17)30-19)9-25-13-4-12(5-13)6-24-7-14-8-27-22-21(28-14)29-18(31)11-33-22/h2-3,8,10,12-13,24-25H,4-7,9,11H2,1H3,(H,28,29,31).
What are the key properties of 6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one has a molecular weight of 469.55 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one is sourced from PubChem (CID 137442020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).