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

C31H38FN7O4 — CID 118736033

IUPAC6-[[[1-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2nc(N3CCN(C)CC3)c(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C31H38FN7O4/c1-38-13-15-39(16-14-38)29-26(32)21(27-22(35-29)4-6-25(37-27)41-2)7-8-31-11-9-30(10-12-31,19-43-31)33-17-20-3-5-23-28(34-20)36-24(40)18-42-23/h3-6,33H,7-19H2,1-2H3,(H,34,36,40)
InChIKeyMKFWEWICMXUHOD-UHFFFAOYSA-N
MW591.69 g/mol
LogP3.06
Rot. Bonds8

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

6-[[[1-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 118736033) has the molecular formula C31H38FN7O4 and a molecular weight of 591.69 g/mol. Its IUPAC name is 6-[[[1-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-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-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID118736033
Molecular FormulaC31H38FN7O4
Molecular Weight591.69 g/mol
Exact Mass591.30
IUPAC Name6-[[[1-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2nc(N3CCN(C)CC3)c(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIInChI=1S/C31H38FN7O4/c1-38-13-15-39(16-14-38)29-26(32)21(27-22(35-29)4-6-25(37-27)41-2)7-8-31-11-9-30(10-12-31,19-43-31)33-17-20-3-5-23-28(34-20)36-24(40)18-42-23/h3-6,33H,7-19H2,1-2H3,(H,34,36,40)
InChIKeyMKFWEWICMXUHOD-UHFFFAOYSA-N
XLogP3.06
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.69
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[[[1-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-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-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-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-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 118736033) is 6-[[[1-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-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-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-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-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is COc1ccc2nc(N3CCN(C)CC3)c(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.
What is the InChIKey of 6-[[[1-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is MKFWEWICMXUHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O4/c1-38-13-15-39(16-14-38)29-26(32)21(27-22(35-29)4-6-25(37-27)41-2)7-8-31-11-9-30(10-12-31,19-43-31)33-17-20-3-5-23-28(34-20)36-24(40)18-42-23/h3-6,33H,7-19H2,1-2H3,(H,34,36,40).
What are the key properties of 6-[[[1-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[[1-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-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 591.69 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-[3-fluoro-6-methoxy-2-(4-methylpiperazin-1-yl)-1,5-naphthyridin-4-yl]ethyl]-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 118736033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).