tert-butyl 7-[2-[4-[2-[4-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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

C47H55FN10O6 — CID 177363848

About tert-butyl 7-[2-[4-[2-[4-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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 177363848) has the molecular formula C47H55FN10O6 and a molecular weight of 875.02 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[4-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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: 177363848
• Molecular Formula: C47H55FN10O6
• Molecular Weight: 875.02 g/mol
• Exact Mass: 874.43
• IUPAC Name: tert-butyl 7-[2-[4-[2-[4-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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)N5CCC(CN6Cc7ccc(NC8CCC(=O)NC8=O)cc7C6)CC5)c(F)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C47H55FN10O6/c1-28-39(23-49-44-42(28)58(17-18-63-44)46(62)64-47(2,3)4)57-16-13-31-22-50-45(53-38(31)27-57)52-35-7-5-30(36(48)21-35)20-41(60)56-14-11-29(12-15-56)24-55-25-32-6-8-34(19-33(32)26-55)51-37-9-10-40(59)54-43(37)61/h5-8,19,21-23,29,37,51H,9-18,20,24-27H2,1-4H3,(H,50,52,53)(H,54,59,61)
• InChIKey: FQFGTFWHKGBBLO-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 174.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
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-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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 177363848) is tert-butyl 7-[2-[4-[2-[4-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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)N5CCC(CN6Cc7ccc(NC8CCC(=O)NC8=O)cc7C6)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-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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 FQFGTFWHKGBBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55FN10O6/c1-28-39(23-49-44-42(28)58(17-18-63-44)46(62)64-47(2,3)4)57-16-13-31-22-50-45(53-38(31)27-57)52-35-7-5-30(36(48)21-35)20-41(60)56-14-11-29(12-15-56)24-55-25-32-6-8-34(19-33(32)26-55)51-37-9-10-40(59)54-43(37)61/h5-8,19,21-23,29,37,51H,9-18,20,24-27H2,1-4H3,(H,50,52,53)(H,54,59,61).

What are the key properties of tert-butyl 7-[2-[4-[2-[4-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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 875.02 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[4-[2-[4-[[5-[(2,6-dioxopiperidin-3-yl)amino]-1,3-dihydroisoindol-2-yl]methyl]piperidin-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 177363848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).