methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate

C28H30FN5O6 — CID 90366524

IUPACmethyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc2c(n1)NC(=O)CO2)C12CCC(CCc3c(F)cnc4ccc(OC)nc34)(CC1)OC2
InChIInChI=1S/C28H30FN5O6/c1-37-23-6-4-20-24(33-23)18(19(29)13-30-20)7-8-28-11-9-27(10-12-28,16-40-28)34(26(36)38-2)14-17-3-5-21-25(31-17)32-22(35)15-39-21/h3-6,13H,7-12,14-16H2,1-2H3,(H,31,32,35)
InChIKeyXKABRHVNAYURJZ-UHFFFAOYSA-N
MW551.58 g/mol
LogP3.79
Rot. Bonds7

About methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate

methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate (PubChem CID 90366524) has the molecular formula C28H30FN5O6 and a molecular weight of 551.58 g/mol. Its IUPAC name is methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate
PubChem CID90366524
Molecular FormulaC28H30FN5O6
Molecular Weight551.58 g/mol
Exact Mass551.22
IUPAC Namemethyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc2c(n1)NC(=O)CO2)C12CCC(CCc3c(F)cnc4ccc(OC)nc34)(CC1)OC2
InChIInChI=1S/C28H30FN5O6/c1-37-23-6-4-20-24(33-23)18(19(29)13-30-20)7-8-28-11-9-27(10-12-28,16-40-28)34(26(36)38-2)14-17-3-5-21-25(31-17)32-22(35)15-39-21/h3-6,13H,7-12,14-16H2,1-2H3,(H,31,32,35)
InChIKeyXKABRHVNAYURJZ-UHFFFAOYSA-N
XLogP3.79
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate?
The IUPAC name of methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate (CID 90366524) is methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate?
The canonical SMILES for methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate is COC(=O)N(Cc1ccc2c(n1)NC(=O)CO2)C12CCC(CCc3c(F)cnc4ccc(OC)nc34)(CC1)OC2.
What is the InChIKey of methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate?
The InChIKey is XKABRHVNAYURJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O6/c1-37-23-6-4-20-24(33-23)18(19(29)13-30-20)7-8-28-11-9-27(10-12-28,16-40-28)34(26(36)38-2)14-17-3-5-21-25(31-17)32-22(35)15-39-21/h3-6,13H,7-12,14-16H2,1-2H3,(H,31,32,35).
What are the key properties of methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate?
methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate has a molecular weight of 551.58 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]carbamate is sourced from PubChem (CID 90366524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).