methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate

C31H34FN5O6 — CID 90355577

IUPACmethyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2ccc3ncc(F)c(CCC45CCC(N(C)c6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1
InChIInChI=1S/C31H34FN5O6/c1-37(23-5-4-22-27(34-23)35-24(38)16-41-22)30-11-13-31(14-12-30,43-18-30)8-7-19-20(32)15-33-21-3-6-25(36-26(19)21)42-17-29(9-10-29)28(39)40-2/h3-6,15H,7-14,16-18H2,1-2H3,(H,34,35,38)
InChIKeyYAILGDPRPREMPL-UHFFFAOYSA-N
MW591.64 g/mol
LogP3.98
Rot. Bonds9

About methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate

methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate (PubChem CID 90355577) has the molecular formula C31H34FN5O6 and a molecular weight of 591.64 g/mol. Its IUPAC name is methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate
PubChem CID90355577
Molecular FormulaC31H34FN5O6
Molecular Weight591.64 g/mol
Exact Mass591.25
IUPAC Namemethyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(COc2ccc3ncc(F)c(CCC45CCC(N(C)c6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1
InChIInChI=1S/C31H34FN5O6/c1-37(23-5-4-22-27(34-23)35-24(38)16-41-22)30-11-13-31(14-12-30,43-18-30)8-7-19-20(32)15-33-21-3-6-25(36-26(19)21)42-17-29(9-10-29)28(39)40-2/h3-6,15H,7-14,16-18H2,1-2H3,(H,34,35,38)
InChIKeyYAILGDPRPREMPL-UHFFFAOYSA-N
XLogP3.98
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate (CID 90355577) is methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate is COC(=O)C1(COc2ccc3ncc(F)c(CCC45CCC(N(C)c6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1.
What is the InChIKey of methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate?
The InChIKey is YAILGDPRPREMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O6/c1-37(23-5-4-22-27(34-23)35-24(38)16-41-22)30-11-13-31(14-12-30,43-18-30)8-7-19-20(32)15-33-21-3-6-25(36-26(19)21)42-17-29(9-10-29)28(39)40-2/h3-6,15H,7-14,16-18H2,1-2H3,(H,34,35,38).
What are the key properties of methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate?
methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate has a molecular weight of 591.64 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90355577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).