7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid

C22H26FN3O4 — CID 143995822

About 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid

7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 143995822) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 143995822
• Molecular Formula: C22H26FN3O4
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.19
• IUPAC Name: 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC/C(=C/CN)C2)c(F)c(C)c2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C22H26FN3O4/c1-12-16-18(26(14-5-6-14)11-15(20(16)27)22(28)29)21(30-2)19(17(12)23)25-9-3-4-13(10-25)7-8-24/h7,11,14H,3-6,8-10,24H2,1-2H3,(H,28,29)/b13-7-
• InChIKey: OSJAKVUOARSZPY-QPEQYQDCSA-N
• XLogP: 2.98
• TPSA: 97.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid (CID 143995822) is 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCC/C(=C/CN)C2)c(F)c(C)c2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OSJAKVUOARSZPY-QPEQYQDCSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-12-16-18(26(14-5-6-14)11-15(20(16)27)22(28)29)21(30-2)19(17(12)23)25-9-3-4-13(10-25)7-8-24/h7,11,14H,3-6,8-10,24H2,1-2H3,(H,28,29)/b13-7-.

What are the key properties of 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid?

7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3Z)-3-(2-aminoethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143995822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).