tert-butyl 7-[2-[4-[2-[4-[[5-(2,6-dioxopiperidin-3-yl)-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

C47H54FN9O6 — CID 177363735

About tert-butyl 7-[2-[4-[2-[4-[[5-(2,6-dioxopiperidin-3-yl)-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)-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 177363735) has the molecular formula C47H54FN9O6 and a molecular weight of 860.00 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[4-[[5-(2,6-dioxopiperidin-3-yl)-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)-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: 177363735
• Molecular Formula: C47H54FN9O6
• Molecular Weight: 860.00 g/mol
• Exact Mass: 859.42
• IUPAC Name: tert-butyl 7-[2-[4-[2-[4-[[5-(2,6-dioxopiperidin-3-yl)-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(C8CCC(=O)NC8=O)cc7C6)CC5)c(F)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C47H54FN9O6/c1-28-39(23-49-44-42(28)57(17-18-62-44)46(61)63-47(2,3)4)56-16-13-32-22-50-45(52-38(32)27-56)51-35-8-7-31(37(48)21-35)20-41(59)55-14-11-29(12-15-55)24-54-25-33-6-5-30(19-34(33)26-54)36-9-10-40(58)53-43(36)60/h5-8,19,21-23,29,36H,9-18,20,24-27H2,1-4H3,(H,50,51,52)(H,53,58,60)
• InChIKey: HSNCYKOBBJGAIW-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 162.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.00
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-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)-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 177363735) is tert-butyl 7-[2-[4-[2-[4-[[5-(2,6-dioxopiperidin-3-yl)-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)-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)-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(C8CCC(=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)-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 HSNCYKOBBJGAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54FN9O6/c1-28-39(23-49-44-42(28)57(17-18-62-44)46(61)63-47(2,3)4)56-16-13-32-22-50-45(52-38(32)27-56)51-35-8-7-31(37(48)21-35)20-41(59)55-14-11-29(12-15-55)24-54-25-33-6-5-30(19-34(33)26-54)36-9-10-40(58)53-43(36)60/h5-8,19,21-23,29,36H,9-18,20,24-27H2,1-4H3,(H,50,51,52)(H,53,58,60).

What are the key properties of tert-butyl 7-[2-[4-[2-[4-[[5-(2,6-dioxopiperidin-3-yl)-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)-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 860.00 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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)-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 177363735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).