2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C40H53FN8O4 — CID 176924084

About 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176924084) has the molecular formula C40H53FN8O4 and a molecular weight of 728.91 g/mol. Its IUPAC name is 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 176924084
• Molecular Formula: C40H53FN8O4
• Molecular Weight: 728.91 g/mol
• Exact Mass: 728.42
• IUPAC Name: 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CCO[C@H]5CNCC[C@@H]53)CC4)C2)C1)C(C)C
• InChI: InChI=1S/C40H53FN8O4/c1-4-49(27(2)3)39(50)30-18-28(41)6-7-34(30)53-37-22-43-26-45-38(37)48-24-40(25-48)19-29(20-40)52-35-9-12-44-32-10-15-46(23-31(32)35)13-5-14-47-16-17-51-36-21-42-11-8-33(36)47/h6-7,9,12,18,22,26-27,29,33,36,42H,4-5,8,10-11,13-17,19-21,23-25H2,1-3H3/t33-,36-/m0/s1
• InChIKey: KHJIXOVWGJFDPW-JUKUECOXSA-N
• XLogP: 4.53
• TPSA: 108.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.91
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 176924084) is 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CCO[C@H]5CNCC[C@@H]53)CC4)C2)C1)C(C)C.

What is the InChIKey of 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is KHJIXOVWGJFDPW-JUKUECOXSA-N. The full InChI is InChI=1S/C40H53FN8O4/c1-4-49(27(2)3)39(50)30-18-28(41)6-7-34(30)53-37-22-43-26-45-38(37)48-24-40(25-48)19-29(20-40)52-35-9-12-44-32-10-15-46(23-31(32)35)13-5-14-47-16-17-51-36-21-42-11-8-33(36)47/h6-7,9,12,18,22,26-27,29,33,36,42H,4-5,8,10-11,13-17,19-21,23-25H2,1-3H3/t33-,36-/m0/s1.

What are the key properties of 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?

2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 728.91 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[6-[3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176924084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).