2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C32H38FN7O4 — CID 176924175

About 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176924175) has the molecular formula C32H38FN7O4 and a molecular weight of 603.70 g/mol. Its IUPAC name is 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 176924175
• Molecular Formula: C32H38FN7O4
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.30
• IUPAC Name: 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3C3COCCN3CC4)C2)C1)C(C)C
• InChI: InChI=1S/C32H38FN7O4/c1-4-40(20(2)3)31(41)23-13-21(33)5-6-26(23)44-30-29(35-19-36-37-30)39-17-32(18-39)14-22(15-32)43-27-7-9-34-24-8-10-38-11-12-42-16-25(38)28(24)27/h5-7,9,13,19-20,22,25H,4,8,10-12,14-18H2,1-3H3
• InChIKey: QBYSMPWGTGDFAV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 106.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 176924175) is 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3C3COCCN3CC4)C2)C1)C(C)C.

What is the InChIKey of 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is QBYSMPWGTGDFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O4/c1-4-40(20(2)3)31(41)23-13-21(33)5-6-26(23)44-30-29(35-19-36-37-30)39-17-32(18-39)14-22(15-32)43-27-7-9-34-24-8-10-38-11-12-42-16-25(38)28(24)27/h5-7,9,13,19-20,22,25H,4,8,10-12,14-18H2,1-3H3.

What are the key properties of 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 603.70 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176924175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).