[(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride

C23H31ClF2N3O3+ — CID 160929163

About [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride

[(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride (PubChem CID 160929163) has the molecular formula C23H31ClF2N3O3+ and a molecular weight of 470.97 g/mol. Its IUPAC name is [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride.

Molecular Properties

• Compound Name: [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride
• PubChem CID: 160929163
• Molecular Formula: C23H31ClF2N3O3+
• Molecular Weight: 470.97 g/mol
• Exact Mass: 470.20
• IUPAC Name: [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride
• SMILES: C.COc1c(N2CCC/C(=C(\F)C[NH3+])C2)c(F)cc2c(=O)c(C(C)=O)cn(C3CC3)c12.Cl
• InChI: InChI=1S/C22H25F2N3O3.CH4.ClH/c1-12(28)16-11-27(14-5-6-14)19-15(21(16)29)8-17(23)20(22(19)30-2)26-7-3-4-13(10-26)18(24)9-25;;/h8,11,14H,3-7,9-10,25H2,1-2H3;1H4;1H/p+1/b18-13+
• InChIKey: MARRIDCSLMQKNK-YWABOPJLSA-O
• XLogP: 3.81
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.97
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride?

The IUPAC name of [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride (CID 160929163) is [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride.

What is the SMILES notation for [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride?

The canonical SMILES for [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride is C.COc1c(N2CCC/C(=C(\F)C[NH3+])C2)c(F)cc2c(=O)c(C(C)=O)cn(C3CC3)c12.Cl.

What is the InChIKey of [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride?

The InChIKey is MARRIDCSLMQKNK-YWABOPJLSA-O. The full InChI is InChI=1S/C22H25F2N3O3.CH4.ClH/c1-12(28)16-11-27(14-5-6-14)19-15(21(16)29)8-17(23)20(22(19)30-2)26-7-3-4-13(10-26)18(24)9-25;;/h8,11,14H,3-7,9-10,25H2,1-2H3;1H4;1H/p+1/b18-13+;;.

What are the key properties of [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride?

[(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride has a molecular weight of 470.97 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride is sourced from PubChem (CID 160929163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).