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

C26H28FN5O5 — CID 74627726

IUPAC6-[[[1-[(1S)-2-(3-fluoro-6-methoxy-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
SMILESCOc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25?,26?/m0/s1
InChIKeyJWCUKLIKGBNEKA-WOEOTAOXSA-N
MW509.54 g/mol
LogP2.28
Rot. Bonds7

About 6-[[[1-[(1S)-2-(3-fluoro-6-methoxy-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-methoxy-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 74627726) has the molecular formula C26H28FN5O5 and a molecular weight of 509.54 g/mol. Its IUPAC name is 6-[[[1-[(1S)-2-(3-fluoro-6-methoxy-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-methoxy-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 CID74627726
Molecular FormulaC26H28FN5O5
Molecular Weight509.54 g/mol
Exact Mass509.21
IUPAC Name6-[[[1-[(1S)-2-(3-fluoro-6-methoxy-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
SMILESCOc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25?,26?/m0/s1
InChIKeyJWCUKLIKGBNEKA-WOEOTAOXSA-N
XLogP2.28
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[[1-[(1S)-2-(3-fluoro-6-methoxy-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-methoxy-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-methoxy-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 74627726) is 6-[[[1-[(1S)-2-(3-fluoro-6-methoxy-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-methoxy-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-methoxy-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 COc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of 6-[[[1-[(1S)-2-(3-fluoro-6-methoxy-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 JWCUKLIKGBNEKA-WOEOTAOXSA-N. The full InChI is InChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25?,26?/m0/s1.
What are the key properties of 6-[[[1-[(1S)-2-(3-fluoro-6-methoxy-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-methoxy-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 509.54 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[(1S)-2-(3-fluoro-6-methoxy-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 74627726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).