6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C29H36FN5O5 — CID 71486694

About 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 71486694) has the molecular formula C29H36FN5O5 and a molecular weight of 553.64 g/mol. Its IUPAC name is 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 71486694
• Molecular Formula: C29H36FN5O5
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.27
• IUPAC Name: 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CCC1(NCc2ccc3c(n2)NC(=O)CO3)CCC(C)(CCc2c(F)cnc3ccc(OCCCO)nc23)OC1
• InChI: InChI=1S/C29H36FN5O5/c1-3-29(32-15-19-5-7-23-27(33-19)34-24(37)17-39-23)12-11-28(2,40-18-29)10-9-20-21(30)16-31-22-6-8-25(35-26(20)22)38-14-4-13-36/h5-8,16,32,36H,3-4,9-15,17-18H2,1-2H3,(H,33,34,37)
• InChIKey: NSDSAKTXNXFYHG-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 127.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 71486694) is 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is CCC1(NCc2ccc3c(n2)NC(=O)CO3)CCC(C)(CCc2c(F)cnc3ccc(OCCCO)nc23)OC1.

What is the InChIKey of 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is NSDSAKTXNXFYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O5/c1-3-29(32-15-19-5-7-23-27(33-19)34-24(37)17-39-23)12-11-28(2,40-18-29)10-9-20-21(30)16-31-22-6-8-25(35-26(20)22)38-14-4-13-36/h5-8,16,32,36H,3-4,9-15,17-18H2,1-2H3,(H,33,34,37).

What are the key properties of 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 553.64 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[3-ethyl-6-[2-[3-fluoro-6-(3-hydroxypropoxy)-1,5-naphthyridin-4-yl]ethyl]-6-methyloxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 71486694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).