ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride

C23H28ClF2N3O4 — CID 67311806

About ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride

ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride (PubChem CID 67311806) has the molecular formula C23H28ClF2N3O4 and a molecular weight of 483.94 g/mol. Its IUPAC name is ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride
• PubChem CID: 67311806
• Molecular Formula: C23H28ClF2N3O4
• Molecular Weight: 483.94 g/mol
• Exact Mass: 483.17
• IUPAC Name: ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCC/C(=C(\F)CN)C3)c(F)cc2c1=O.Cl
• InChI: InChI=1S/C23H27F2N3O4.ClH/c1-3-32-23(30)16-12-28(14-6-7-14)19-15(21(16)29)9-17(24)20(22(19)31-2)27-8-4-5-13(11-27)18(25)10-26;/h9,12,14H,3-8,10-11,26H2,1-2H3;1H/b18-13+
• InChIKey: KNUXNNXZMWQMJV-PUBYZPQMSA-N
• XLogP: 3.87
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.94
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride?

The IUPAC name of ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride (CID 67311806) is ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride?

The canonical SMILES for ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride is CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCC/C(=C(\F)CN)C3)c(F)cc2c1=O.Cl.

What is the InChIKey of ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride?

The InChIKey is KNUXNNXZMWQMJV-PUBYZPQMSA-N. The full InChI is InChI=1S/C23H27F2N3O4.ClH/c1-3-32-23(30)16-12-28(14-6-7-14)19-15(21(16)29)9-17(24)20(22(19)31-2)27-8-4-5-13(11-27)18(25)10-26;/h9,12,14H,3-8,10-11,26H2,1-2H3;1H/b18-13+;.

What are the key properties of ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride?

ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride has a molecular weight of 483.94 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 67311806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).