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

C46H52F2N10O6 — CID 177364256

About tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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 177364256) has the molecular formula C46H52F2N10O6 and a molecular weight of 878.98 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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: 177364256
• Molecular Formula: C46H52F2N10O6
• Molecular Weight: 878.98 g/mol
• Exact Mass: 878.40
• IUPAC Name: tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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(C8CCC(=O)NC8=O)cc7F)C6)CC5)c(F)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C46H52F2N10O6/c1-27-38(23-49-43-41(27)58(17-18-63-43)45(62)64-46(2,3)4)56-12-11-30-22-50-44(52-36(30)26-56)51-31-7-5-29(34(47)21-31)20-40(60)55-15-13-54(14-16-55)32-24-57(25-32)37-9-6-28(19-35(37)48)33-8-10-39(59)53-42(33)61/h5-7,9,19,21-23,32-33H,8,10-18,20,24-26H2,1-4H3,(H,50,51,52)(H,53,59,61)
• InChIKey: DXUAILJKUDJTCR-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 165.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.98
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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 177364256) is tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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(C8CCC(=O)NC8=O)cc7F)C6)CC5)c(F)c4)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)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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 DXUAILJKUDJTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F2N10O6/c1-27-38(23-49-43-41(27)58(17-18-63-43)45(62)64-46(2,3)4)56-12-11-30-22-50-44(52-36(30)26-56)51-31-7-5-29(34(47)21-31)20-40(60)55-15-13-54(14-16-55)32-24-57(25-32)37-9-6-28(19-35(37)48)33-8-10-39(59)53-42(33)61/h5-7,9,19,21-23,32-33H,8,10-18,20,24-26H2,1-4H3,(H,50,51,52)(H,53,59,61).

What are the key properties of tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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 878.98 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 13 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)-2-fluorophenyl]azetidin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]-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 177364256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).