tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C46H54FN11O6 — CID 177362350

About tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177362350) has the molecular formula C46H54FN11O6 and a molecular weight of 876.01 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 177362350
• Molecular Formula: C46H54FN11O6
• Molecular Weight: 876.01 g/mol
• Exact Mass: 875.42
• IUPAC Name: tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(NC8CCC(=O)NC8=O)cc7F)C6)CC5)cc4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C46H54FN11O6/c1-28-38(24-48-43-41(28)58(19-20-63-43)45(62)64-46(2,3)4)56-14-13-30-23-49-44(52-36(30)27-56)51-31-7-5-29(6-8-31)21-40(60)55-17-15-54(16-18-55)33-25-57(26-33)37-11-9-32(22-34(37)47)50-35-10-12-39(59)53-42(35)61/h5-9,11,22-24,33,35,50H,10,12-21,25-27H2,1-4H3,(H,49,51,52)(H,53,59,61)
• InChIKey: ARPBBAXZTNZTBH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 177.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.01
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
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-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177362350) is tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(NC8CCC(=O)NC8=O)cc7F)C6)CC5)cc4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is ARPBBAXZTNZTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54FN11O6/c1-28-38(24-48-43-41(28)58(19-20-63-43)45(62)64-46(2,3)4)56-14-13-30-23-49-44(52-36(30)27-56)51-31-7-5-29(6-8-31)21-40(60)55-17-15-54(16-18-55)33-25-57(26-33)37-11-9-32(22-34(37)47)50-35-10-12-39(59)53-42(35)61/h5-9,11,22-24,33,35,50H,10,12-21,25-27H2,1-4H3,(H,49,51,52)(H,53,59,61).

What are the key properties of tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 876.01 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[2-[4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177362350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).