6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C28H32FN5O6 — CID 122186191

IUPAC6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2ccc(CNC34CCC([C@@H](O)Cc5c(F)cnc6ccc(OCCCO)nc56)(CC3)OC4)nc2N1
InChIInChI=1S/C28H32FN5O6/c29-19-14-30-20-3-5-24(38-11-1-10-35)34-25(20)18(19)12-22(36)28-8-6-27(7-9-28,16-40-28)31-13-17-2-4-21-26(32-17)33-23(37)15-39-21/h2-5,14,22,31,35-36H,1,6-13,15-16H2,(H,32,33,37)/t22-,27?,28?/m0/s1
InChIKeyGOSJYGIGXHPKNH-ZJOVHXHXSA-N
MW553.59 g/mol
LogP2.03
Rot. Bonds10

About 6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 122186191) has the molecular formula C28H32FN5O6 and a molecular weight of 553.59 g/mol. Its IUPAC name is 6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID122186191
Molecular FormulaC28H32FN5O6
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Name6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C1COc2ccc(CNC34CCC([C@@H](O)Cc5c(F)cnc6ccc(OCCCO)nc56)(CC3)OC4)nc2N1
InChIInChI=1S/C28H32FN5O6/c29-19-14-30-20-3-5-24(38-11-1-10-35)34-25(20)18(19)12-22(36)28-8-6-27(7-9-28,16-40-28)31-13-17-2-4-21-26(32-17)33-23(37)15-39-21/h2-5,14,22,31,35-36H,1,6-13,15-16H2,(H,32,33,37)/t22-,27?,28?/m0/s1
InChIKeyGOSJYGIGXHPKNH-ZJOVHXHXSA-N
XLogP2.03
TPSA147.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 122186191) is 6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is O=C1COc2ccc(CNC34CCC([C@@H](O)Cc5c(F)cnc6ccc(OCCCO)nc56)(CC3)OC4)nc2N1.
What is the InChIKey of 6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is GOSJYGIGXHPKNH-ZJOVHXHXSA-N. The full InChI is InChI=1S/C28H32FN5O6/c29-19-14-30-20-3-5-24(38-11-1-10-35)34-25(20)18(19)12-22(36)28-8-6-27(7-9-28,16-40-28)31-13-17-2-4-21-26(32-17)33-23(37)15-39-21/h2-5,14,22,31,35-36H,1,6-13,15-16H2,(H,32,33,37)/t22-,27?,28?/m0/s1.
What are the key properties of 6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 553.59 g/mol, XLogP of 2.03, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[(1S)-2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 122186191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).