6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one

C23H25FN8O2S — CID 137441910

IUPAC6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
SMILESO=C1CSc2ncc(CNC3CCC(NCc4c(F)cnc5ccc(/C=N/O)nc45)CC3)nc2N1
InChIInChI=1S/C23H25FN8O2S/c24-18-11-27-19-6-5-15(9-29-34)30-21(19)17(18)10-26-14-3-1-13(2-4-14)25-7-16-8-28-23-22(31-16)32-20(33)12-35-23/h5-6,8-9,11,13-14,25-26,34H,1-4,7,10,12H2,(H,31,32,33)/b29-9+
InChIKeyIIDJNPCTPWCRQA-GESPGMLMSA-N
MW496.57 g/mol
LogP2.60
Rot. Bonds7

About 6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one

6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one (PubChem CID 137441910) has the molecular formula C23H25FN8O2S and a molecular weight of 496.57 g/mol. Its IUPAC name is 6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
PubChem CID137441910
Molecular FormulaC23H25FN8O2S
Molecular Weight496.57 g/mol
Exact Mass496.18
IUPAC Name6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
SMILESO=C1CSc2ncc(CNC3CCC(NCc4c(F)cnc5ccc(/C=N/O)nc45)CC3)nc2N1
InChIInChI=1S/C23H25FN8O2S/c24-18-11-27-19-6-5-15(9-29-34)30-21(19)17(18)10-26-14-3-1-13(2-4-14)25-7-16-8-28-23-22(31-16)32-20(33)12-35-23/h5-6,8-9,11,13-14,25-26,34H,1-4,7,10,12H2,(H,31,32,33)/b29-9+
InChIKeyIIDJNPCTPWCRQA-GESPGMLMSA-N
XLogP2.60
TPSA137.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one with MolForge

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Related Compounds

6-[[[3-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclobutyl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
CID 137442020
6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid
CID 91844661
6-(hydroxymethyl)-4H-pyrazino[2,3-b][1,4]thiazin-3-one
CID 126613471
butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 145260841
6-[[[2-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;methane
CID 143174555
(1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol
CID 126614014
6-(aminomethyl)-4H-pyrazino[2,3-b][1,4]oxazin-3-one;2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]cyclohexan-1-ol
CID 145260873
6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
CID 126601090
6-[[[1-[2-(3,6-dichloroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 10348121
6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 44527659
6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
CID 44527658
1-hydroxy-N-(6-methyl-1,5-naphthyridin-4-yl)-4-[(6-oxo-5H-pyridazino[3,4-b][1,4]thiazin-3-yl)methylamino]cyclohexane-1-carboxamide
CID 71146568

Frequently Asked Questions

What is the IUPAC name of 6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The IUPAC name of 6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one (CID 137441910) is 6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one.
What is the SMILES notation for 6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The canonical SMILES for 6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one is O=C1CSc2ncc(CNC3CCC(NCc4c(F)cnc5ccc(/C=N/O)nc45)CC3)nc2N1.
What is the InChIKey of 6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
The InChIKey is IIDJNPCTPWCRQA-GESPGMLMSA-N. The full InChI is InChI=1S/C23H25FN8O2S/c24-18-11-27-19-6-5-15(9-29-34)30-21(19)17(18)10-26-14-3-1-13(2-4-14)25-7-16-8-28-23-22(31-16)32-20(33)12-35-23/h5-6,8-9,11,13-14,25-26,34H,1-4,7,10,12H2,(H,31,32,33)/b29-9+.
What are the key properties of 6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?
6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one has a molecular weight of 496.57 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-[[3-fluoro-6-[(E)-hydroxyiminomethyl]-1,5-naphthyridin-4-yl]methylamino]cyclohexyl]amino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one is sourced from PubChem (CID 137441910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).