(3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one

C33H39F3N6O2 — CID 148560991

About (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one

(3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one (PubChem CID 148560991) has the molecular formula C33H39F3N6O2 and a molecular weight of 608.71 g/mol. Its IUPAC name is (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one.

Molecular Properties

• Compound Name: (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one
• PubChem CID: 148560991
• Molecular Formula: C33H39F3N6O2
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.31
• IUPAC Name: (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one
• SMILES: CCN1C/C(=C\c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
• InChI: InChI=1S/C33H39F3N6O2/c1-5-39-18-21(32(43)23-14-25(34)28(16-27(23)39)41-11-9-38(4)10-12-41)13-22-19-40(6-2)30-24(33(22)44)15-26(35)31(29(30)36)42-8-7-37-20(3)17-42/h13-16,18,20,37H,5-12,17,19H2,1-4H3/b22-13+
• InChIKey: MUZIEFIIIBYPIJ-LPYMAVHISA-N
• XLogP: 4.09
• TPSA: 64.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one?

The IUPAC name of (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one (CID 148560991) is (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one.

What is the SMILES notation for (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one?

The canonical SMILES for (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one is CCN1C/C(=C\c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.

What is the InChIKey of (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one?

The InChIKey is MUZIEFIIIBYPIJ-LPYMAVHISA-N. The full InChI is InChI=1S/C33H39F3N6O2/c1-5-39-18-21(32(43)23-14-25(34)28(16-27(23)39)41-11-9-38(4)10-12-41)13-22-19-40(6-2)30-24(33(22)44)15-26(35)31(29(30)36)42-8-7-37-20(3)17-42/h13-16,18,20,37H,5-12,17,19H2,1-4H3/b22-13+.

What are the key properties of (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one?

(3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one has a molecular weight of 608.71 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-ethyl-3-[[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]methylidene]-6,8-difluoro-7-(3-methylpiperazin-1-yl)-2H-quinolin-4-one is sourced from PubChem (CID 148560991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).