7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

C22H22F2N4O4 — CID 68523606

About 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 68523606) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 68523606
• Molecular Formula: C22H22F2N4O4
• Molecular Weight: 444.44 g/mol
• Exact Mass: 444.16
• IUPAC Name: 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC(=C(C#N)CN)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3F)c12
• InChI: InChI=1S/C22H22F2N4O4/c1-32-21-18-13(20(29)14(22(30)31)10-28(18)17-7-15(17)23)6-16(24)19(21)27-4-2-11(3-5-27)12(8-25)9-26/h6,10,15,17H,2-5,7-8,25H2,1H3,(H,30,31)
• InChIKey: OMUDIACWHZKGLI-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 121.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.44
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 68523606) is 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC(=C(C#N)CN)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3F)c12.

What is the InChIKey of 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OMUDIACWHZKGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c1-32-21-18-13(20(29)14(22(30)31)10-28(18)17-7-15(17)23)6-16(24)19(21)27-4-2-11(3-5-27)12(8-25)9-26/h6,10,15,17H,2-5,7-8,25H2,1H3,(H,30,31).

What are the key properties of 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 444.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-amino-1-cyanoethylidene)piperidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 68523606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).