(E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one

C26H28FN7O6S — CID 68992734

About (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one

(E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one (PubChem CID 68992734) has the molecular formula C26H28FN7O6S and a molecular weight of 585.62 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one
• PubChem CID: 68992734
• Molecular Formula: C26H28FN7O6S
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.18
• IUPAC Name: (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one
• SMILES: O=C(O)/C=C/C(=O)O.O=C1CSc2nnc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)cc2N1
• InChI: InChI=1S/C22H24FN7O2S.C4H4O4/c23-14-1-2-17-19(9-14)30(21(32)12-25-17)8-7-29-5-3-15(4-6-29)24-11-16-10-18-22(28-27-16)33-13-20(31)26-18;5-3(6)1-2-4(7)8/h1-2,9-10,12,15,24H,3-8,11,13H2,(H,26,31);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: VGAVOCZWUNXHDH-WLHGVMLRSA-N
• XLogP: 1.34
• TPSA: 179.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one?

The IUPAC name of (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one (CID 68992734) is (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one.

What is the SMILES notation for (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one?

The canonical SMILES for (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one is O=C(O)/C=C/C(=O)O.O=C1CSc2nnc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)cc2N1.

What is the InChIKey of (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one?

The InChIKey is VGAVOCZWUNXHDH-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H24FN7O2S.C4H4O4/c23-14-1-2-17-19(9-14)30(21(32)12-25-17)8-7-29-5-3-15(4-6-29)24-11-16-10-18-22(28-27-16)33-13-20(31)26-18;5-3(6)1-2-4(7)8/h1-2,9-10,12,15,24H,3-8,11,13H2,(H,26,31);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one?

(E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one has a molecular weight of 585.62 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;3-[[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]amino]methyl]-5H-pyridazino[3,4-b][1,4]thiazin-6-one is sourced from PubChem (CID 68992734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).