tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C47H51FN10O7 — CID 177361976

About tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177361976) has the molecular formula C47H51FN10O7 and a molecular weight of 886.99 g/mol. Its IUPAC name is tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 177361976
• Molecular Formula: C47H51FN10O7
• Molecular Weight: 886.99 g/mol
• Exact Mass: 886.39
• IUPAC Name: tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc(N5CCN(C6CN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)cc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C47H51FN10O7/c1-27-38(23-50-43-41(27)57(17-18-64-43)46(63)65-47(2,3)4)55-12-11-28-22-49-39(19-29(28)24-55)51-30-5-7-31(8-6-30)53-13-15-54(16-14-53)32-25-56(26-32)37-21-34-33(20-35(37)48)44(61)58(45(34)62)36-9-10-40(59)52-42(36)60/h5-8,19-23,32,36H,9-18,24-26H2,1-4H3,(H,49,51)(H,52,59,60)
• InChIKey: IHFYQRQHWYNIOM-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 173.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.99
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177361976) is tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(N2CCc3cnc(Nc4ccc(N5CCN(C6CN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)cc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is IHFYQRQHWYNIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51FN10O7/c1-27-38(23-50-43-41(27)57(17-18-64-43)46(63)65-47(2,3)4)55-12-11-28-22-49-39(19-29(28)24-55)51-30-5-7-31(8-6-30)53-13-15-54(16-14-53)32-25-56(26-32)37-21-34-33(20-35(37)48)44(61)58(45(34)62)36-9-10-40(59)52-42(36)60/h5-8,19-23,32,36H,9-18,24-26H2,1-4H3,(H,49,51)(H,52,59,60).

What are the key properties of tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 886.99 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]anilino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177361976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).