3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde

C52H69FN8O5 — CID 177363133

About 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde

3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde (PubChem CID 177363133) has the molecular formula C52H69FN8O5 and a molecular weight of 905.17 g/mol. Its IUPAC name is 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde.

Molecular Properties

• Compound Name: 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde
• PubChem CID: 177363133
• Molecular Formula: C52H69FN8O5
• Molecular Weight: 905.17 g/mol
• Exact Mass: 904.54
• IUPAC Name: 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde
• SMILES: CC.CCC(=O)c1cc(F)c(N2CC(N3CCN(c4ccc(Nc5cc6c(cn5)CCN(c5cnc7c(c5C)NCCO7)C6)cc4)CC3)C2)cc1C=O.CCC(C)C(=O)CCC(C)C(C)=O
• InChI: InChI=1S/C39H43FN8O3.C11H20O2.C2H6/c1-3-36(50)32-18-33(40)34(16-28(32)24-49)48-22-31(23-48)46-13-11-45(12-14-46)30-6-4-29(5-7-30)44-37-17-27-21-47(10-8-26(27)19-42-37)35-20-43-39-38(25(35)2)41-9-15-51-39;1-5-8(2)11(13)7-6-9(3)10(4)12;1-2/h4-7,16-20,24,31,41H,3,8-15,21-23H2,1-2H3,(H,42,44);8-9H,5-7H2,1-4H3;1-2H3
• InChIKey: UEJFKMKRXINGFF-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 140.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.17
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde?

The IUPAC name of 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde (CID 177363133) is 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde.

What is the SMILES notation for 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde?

The canonical SMILES for 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde is CC.CCC(=O)c1cc(F)c(N2CC(N3CCN(c4ccc(Nc5cc6c(cn5)CCN(c5cnc7c(c5C)NCCO7)C6)cc4)CC3)C2)cc1C=O.CCC(C)C(=O)CCC(C)C(C)=O.

What is the InChIKey of 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde?

The InChIKey is UEJFKMKRXINGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN8O3.C11H20O2.C2H6/c1-3-36(50)32-18-33(40)34(16-28(32)24-49)48-22-31(23-48)46-13-11-45(12-14-46)30-6-4-29(5-7-30)44-37-17-27-21-47(10-8-26(27)19-42-37)35-20-43-39-38(25(35)2)41-9-15-51-39;1-5-8(2)11(13)7-6-9(3)10(4)12;1-2/h4-7,16-20,24,31,41H,3,8-15,21-23H2,1-2H3,(H,42,44);8-9H,5-7H2,1-4H3;1-2H3.

What are the key properties of 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde?

3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde has a molecular weight of 905.17 g/mol, XLogP of 9.08, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethylnonane-2,6-dione;ethane;4-fluoro-5-[3-[4-[4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-2-propanoylbenzaldehyde is sourced from PubChem (CID 177363133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).