tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluoro-5-methylphenyl]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

C47H54F2N10O6 — CID 177364650

About tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluoro-5-methylphenyl]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-fluoro-5-methylphenyl]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 177364650) has the molecular formula C47H54F2N10O6 and a molecular weight of 893.01 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluoro-5-methylphenyl]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-fluoro-5-methylphenyl]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: 177364650
• Molecular Formula: C47H54F2N10O6
• Molecular Weight: 893.01 g/mol
• Exact Mass: 892.42
• IUPAC Name: tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluoro-5-methylphenyl]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: Cc1cc(N2CC(N3CCN(C(=O)Cc4ccc(Nc5ncc6c(n5)CN(c5cnc7c(c5C)N(C(=O)OC(C)(C)C)CCO7)CC6)cc4F)CC3)C2)c(F)cc1C1CCC(=O)NC1=O
• InChI: InChI=1S/C47H54F2N10O6/c1-27-18-38(36(49)21-34(27)33-8-9-40(60)54-43(33)62)58-24-32(25-58)55-12-14-56(15-13-55)41(61)19-29-6-7-31(20-35(29)48)52-45-51-22-30-10-11-57(26-37(30)53-45)39-23-50-44-42(28(39)2)59(16-17-64-44)46(63)65-47(3,4)5/h6-7,18,20-23,32-33H,8-17,19,24-26H2,1-5H3,(H,51,52,53)(H,54,60,62)
• InChIKey: YZPXVHFCKHSSKM-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 165.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.01
LogP ≤ 5	5.30
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-fluoro-5-methylphenyl]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-fluoro-5-methylphenyl]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 177364650) is tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluoro-5-methylphenyl]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-fluoro-5-methylphenyl]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-fluoro-5-methylphenyl]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 Cc1cc(N2CC(N3CCN(C(=O)Cc4ccc(Nc5ncc6c(n5)CN(c5cnc7c(c5C)N(C(=O)OC(C)(C)C)CCO7)CC6)cc4F)CC3)C2)c(F)cc1C1CCC(=O)NC1=O.

What is the InChIKey of tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluoro-5-methylphenyl]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 YZPXVHFCKHSSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F2N10O6/c1-27-18-38(36(49)21-34(27)33-8-9-40(60)54-43(33)62)58-24-32(25-58)55-12-14-56(15-13-55)41(61)19-29-6-7-31(20-35(29)48)52-45-51-22-30-10-11-57(26-37(30)53-45)39-23-50-44-42(28(39)2)59(16-17-64-44)46(63)65-47(3,4)5/h6-7,18,20-23,32-33H,8-17,19,24-26H2,1-5H3,(H,51,52,53)(H,54,60,62).

What are the key properties of tert-butyl 7-[2-[4-[2-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluoro-5-methylphenyl]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-fluoro-5-methylphenyl]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 893.01 g/mol, XLogP of 5.30, 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-fluoro-5-methylphenyl]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 177364650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).