7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one

C28H29F2N5O4 — CID 171347257

IUPAC7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
SMILESO=c1ccc2nc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)c(F)cc2[nH]1
InChIInChI=1S/C28H29F2N5O4/c29-18-13-22-20(1-3-24(37)34-22)33-23(18)15-32-27-7-9-28(10-8-27,39-16-27)6-5-17-19(30)14-31-21-2-4-25(38)35(11-12-36)26(17)21/h1-4,13-14,32,36H,5-12,15-16H2,(H,34,37)
InChIKeyJRHFVTZTTMUGQS-UHFFFAOYSA-N
MW537.57 g/mol
LogP2.71
Rot. Bonds8

About 7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one

7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one (PubChem CID 171347257) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is 7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
PubChem CID171347257
Molecular FormulaC28H29F2N5O4
Molecular Weight537.57 g/mol
Exact Mass537.22
IUPAC Name7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
SMILESO=c1ccc2nc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)c(F)cc2[nH]1
InChIInChI=1S/C28H29F2N5O4/c29-18-13-22-20(1-3-24(37)34-22)33-23(18)15-32-27-7-9-28(10-8-27,39-16-27)6-5-17-19(30)14-31-21-2-4-25(38)35(11-12-36)26(17)21/h1-4,13-14,32,36H,5-12,15-16H2,(H,34,37)
InChIKeyJRHFVTZTTMUGQS-UHFFFAOYSA-N
XLogP2.71
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
The IUPAC name of 7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one (CID 171347257) is 7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one.
What is the SMILES notation for 7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
The canonical SMILES for 7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one is O=c1ccc2nc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)c(F)cc2[nH]1.
What is the InChIKey of 7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
The InChIKey is JRHFVTZTTMUGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4/c29-18-13-22-20(1-3-24(37)34-22)33-23(18)15-32-27-7-9-28(10-8-27,39-16-27)6-5-17-19(30)14-31-21-2-4-25(38)35(11-12-36)26(17)21/h1-4,13-14,32,36H,5-12,15-16H2,(H,34,37).
What are the key properties of 7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one?
7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one has a molecular weight of 537.57 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-[2-[4-[(3-fluoro-6-oxo-5H-1,5-naphthyridin-2-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one is sourced from PubChem (CID 171347257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).