tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C53H70FN7O4 — CID 177362646

About tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 177362646) has the molecular formula C53H70FN7O4 and a molecular weight of 888.19 g/mol. Its IUPAC name is tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 177362646
• Molecular Formula: C53H70FN7O4
• Molecular Weight: 888.19 g/mol
• Exact Mass: 887.55
• IUPAC Name: tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: C=Cc1cc(N2CCN(CC3CCN(c4ccc(NC(=C\CC)/C=C5/CN(c6cnc7c(c6C)N(C(=O)OC(C)(C)C)CCO7)CC/C5=C/C)cc4)CC3)CC2)c(F)cc1C(=O)CCC
• InChI: InChI=1S/C53H70FN7O4/c1-9-13-43(31-41-36-60(24-21-39(41)11-3)48-34-55-51-50(37(48)5)61(29-30-64-51)52(63)65-53(6,7)8)56-42-15-17-44(18-16-42)58-22-19-38(20-23-58)35-57-25-27-59(28-26-57)47-32-40(12-4)45(33-46(47)54)49(62)14-10-2/h11-13,15-18,31-34,38,56H,4,9-10,14,19-30,35-36H2,1-3,5-8H3/b39-11-,41-31-,43-13-
• InChIKey: AKUTZQSIPFLAMR-PVTBTYLDSA-N
• XLogP: 10.82
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.19
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 177362646) is tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is C=Cc1cc(N2CCN(CC3CCN(c4ccc(NC(=C\CC)/C=C5/CN(c6cnc7c(c6C)N(C(=O)OC(C)(C)C)CCO7)CC/C5=C/C)cc4)CC3)CC2)c(F)cc1C(=O)CCC.

What is the InChIKey of tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is AKUTZQSIPFLAMR-PVTBTYLDSA-N. The full InChI is InChI=1S/C53H70FN7O4/c1-9-13-43(31-41-36-60(24-21-39(41)11-3)48-34-55-51-50(37(48)5)61(29-30-64-51)52(63)65-53(6,7)8)56-42-15-17-44(18-16-42)58-22-19-38(20-23-58)35-57-25-27-59(28-26-57)47-32-40(12-4)45(33-46(47)54)49(62)14-10-2/h11-13,15-18,31-34,38,56H,4,9-10,14,19-30,35-36H2,1-3,5-8H3/b39-11-,41-31-,43-13-.

What are the key properties of tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 888.19 g/mol, XLogP of 10.82, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[(3E,4Z)-3-[(Z)-2-[4-[4-[[4-(4-butanoyl-5-ethenyl-2-fluorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]anilino]pent-2-enylidene]-4-ethylidenepiperidin-1-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 177362646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).