7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid

C42H54F4N14O4 — CID 20631412

About 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid

7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 20631412) has the molecular formula C42H54F4N14O4 and a molecular weight of 894.98 g/mol. Its IUPAC name is 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 20631412
• Molecular Formula: C42H54F4N14O4
• Molecular Weight: 894.98 g/mol
• Exact Mass: 894.44
• IUPAC Name: 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1cn(CCF)c2cc(N3CCN(/C(N)=N\C(N)=N\CCCCCC/N=C(N)/N=C(/N)N4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6CCF)CC4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C42H54F4N14O4/c1-26-24-59(10-6-43)32-22-34(30(45)20-27(32)36(26)61)55-12-16-57(17-13-55)41(49)53-39(47)51-8-4-2-3-5-9-52-40(48)54-42(50)58-18-14-56(15-19-58)35-23-33-28(21-31(35)46)37(62)29(38(63)64)25-60(33)11-7-44/h20-25H,2-19H2,1H3,(H,63,64)(H4,47,49,51,53)(H4,48,50,52,54)
• InChIKey: QTMVMEAKDJZGQJ-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 247.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	894.98
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid (CID 20631412) is 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid is Cc1cn(CCF)c2cc(N3CCN(/C(N)=N\C(N)=N\CCCCCC/N=C(N)/N=C(/N)N4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6CCF)CC4)CC3)c(F)cc2c1=O.

What is the InChIKey of 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is QTMVMEAKDJZGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F4N14O4/c1-26-24-59(10-6-43)32-22-34(30(45)20-27(32)36(26)61)55-12-16-57(17-13-55)41(49)53-39(47)51-8-4-2-3-5-9-52-40(48)54-42(50)58-18-14-56(15-19-58)35-23-33-28(21-31(35)46)37(62)29(38(63)64)25-60(33)11-7-44/h20-25H,2-19H2,1H3,(H,63,64)(H4,47,49,51,53)(H4,48,50,52,54).

What are the key properties of 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid?

7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 894.98 g/mol, XLogP of 2.30, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(Z)-N'-[N'-[6-[[amino-[(Z)-[amino-[4-[6-fluoro-1-(2-fluoroethyl)-3-methyl-4-oxoquinolin-7-yl]piperazin-1-yl]methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-6-fluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 20631412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).