6-[[[1-[(1S)-2-[3-fluoro-6-(2-hydroxyethoxy)-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

C27H30FN5O6 — CID 122186200

IUPAC6-[[[1-[(1S)-2-[3-fluoro-6-(2-hydroxyethoxy)-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(OCCO)nc56)(CC3)OC4)nc2N1
InChIInChI=1S/C27H30FN5O6/c28-18-13-29-19-2-4-23(37-10-9-34)33-24(19)17(18)11-21(35)27-7-5-26(6-8-27,15-39-27)30-12-16-1-3-20-25(31-16)32-22(36)14-38-20/h1-4,13,21,30,34-35H,5-12,14-15H2,(H,31,32,36)/t21-,26?,27?/m0/s1
InChIKeyRAABKQRUDXNJMT-HTFLBPPUSA-N
MW539.56 g/mol
LogP1.64
Rot. Bonds9

About 6-[[[1-[(1S)-2-[3-fluoro-6-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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 122186200) has the molecular formula C27H30FN5O6 and a molecular weight of 539.56 g/mol. Its IUPAC name is 6-[[[1-[(1S)-2-[3-fluoro-6-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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 CID122186200
Molecular FormulaC27H30FN5O6
Molecular Weight539.56 g/mol
Exact Mass539.22
IUPAC Name6-[[[1-[(1S)-2-[3-fluoro-6-(2-hydroxyethoxy)-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(OCCO)nc56)(CC3)OC4)nc2N1
InChIInChI=1S/C27H30FN5O6/c28-18-13-29-19-2-4-23(37-10-9-34)33-24(19)17(18)11-21(35)27-7-5-26(6-8-27,15-39-27)30-12-16-1-3-20-25(31-16)32-22(36)14-38-20/h1-4,13,21,30,34-35H,5-12,14-15H2,(H,31,32,36)/t21-,26?,27?/m0/s1
InChIKeyRAABKQRUDXNJMT-HTFLBPPUSA-N
XLogP1.64
TPSA147.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-[[[1-[(1S)-2-[3-fluoro-6-(2-hydroxyethoxy)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(1S)-2-[3-fluoro-6-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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 122186200) is 6-[[[1-[(1S)-2-[3-fluoro-6-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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(OCCO)nc56)(CC3)OC4)nc2N1.
What is the InChIKey of 6-[[[1-[(1S)-2-[3-fluoro-6-(2-hydroxyethoxy)-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 RAABKQRUDXNJMT-HTFLBPPUSA-N. The full InChI is InChI=1S/C27H30FN5O6/c28-18-13-29-19-2-4-23(37-10-9-34)33-24(19)17(18)11-21(35)27-7-5-26(6-8-27,15-39-27)30-12-16-1-3-20-25(31-16)32-22(36)14-38-20/h1-4,13,21,30,34-35H,5-12,14-15H2,(H,31,32,36)/t21-,26?,27?/m0/s1.
What are the key properties of 6-[[[1-[(1S)-2-[3-fluoro-6-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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 539.56 g/mol, XLogP of 1.64, 9 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-(2-hydroxyethoxy)-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 122186200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).