3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen

C55H75F2N9O4 — CID 177363485

About 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen

3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen (PubChem CID 177363485) has the molecular formula C55H75F2N9O4 and a molecular weight of 964.26 g/mol. Its IUPAC name is 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen
• PubChem CID: 177363485
• Molecular Formula: C55H75F2N9O4
• Molecular Weight: 964.26 g/mol
• Exact Mass: 963.59
• IUPAC Name: 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen
• SMILES: C.C.C=C=C(Cc1ccc(Nc2cc3c(cn2)CCN(c2cnc4c(c2C)N(C(C)=O)CCO4)C3)cc1F)N1CCN(C2CN(c3cc(C)c(C4CCC(=O)NC4=O)cc3F)C2)CC1.CCC(C)(C)C.[H][H]
• InChI: InChI=1S/C47H51F2N9O4.C6H14.2CH4.H2/c1-5-35(54-12-14-55(15-13-54)36-26-57(27-36)41-18-28(2)38(22-40(41)49)37-8-9-44(60)53-46(37)61)19-31-6-7-34(21-39(31)48)52-43-20-33-25-56(11-10-32(33)23-50-43)42-24-51-47-45(29(42)3)58(30(4)59)16-17-62-47;1-5-6(2,3)4;;;/h6-7,18,20-24,36-37H,1,8-17,19,25-27H2,2-4H3,(H,50,52)(H,53,60,61);5H2,1-4H3;2*1H4;1H
• InChIKey: GADLWYGMIQIYER-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.26
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen?

The IUPAC name of 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen (CID 177363485) is 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen.

What is the SMILES notation for 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen?

The canonical SMILES for 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen is C.C.C=C=C(Cc1ccc(Nc2cc3c(cn2)CCN(c2cnc4c(c2C)N(C(C)=O)CCO4)C3)cc1F)N1CCN(C2CN(c3cc(C)c(C4CCC(=O)NC4=O)cc3F)C2)CC1.CCC(C)(C)C.[H][H].

What is the InChIKey of 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen?

The InChIKey is GADLWYGMIQIYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F2N9O4.C6H14.2CH4.H2/c1-5-35(54-12-14-55(15-13-54)36-26-57(27-36)41-18-28(2)38(22-40(41)49)37-8-9-44(60)53-46(37)61)19-31-6-7-34(21-39(31)48)52-43-20-33-25-56(11-10-32(33)23-50-43)42-24-51-47-45(29(42)3)58(30(4)59)16-17-62-47;1-5-6(2,3)4;;;/h6-7,18,20-24,36-37H,1,8-17,19,25-27H2,2-4H3,(H,50,52)(H,53,60,61);5H2,1-4H3;2*1H4;1H.

What are the key properties of 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen?

3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen has a molecular weight of 964.26 g/mol, XLogP of 9.62, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[1-[4-[[6-(1-acetyl-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]-2-fluorophenyl]buta-2,3-dien-2-yl]piperazin-1-yl]azetidin-1-yl]-5-fluoro-2-methylphenyl]piperidine-2,6-dione;2,2-dimethylbutane;methane;molecular hydrogen is sourced from PubChem (CID 177363485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).