1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid

C22H21F4N3O5 — CID 139630479

About 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid (PubChem CID 139630479) has the molecular formula C22H21F4N3O5 and a molecular weight of 483.42 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid
• PubChem CID: 139630479
• Molecular Formula: C22H21F4N3O5
• Molecular Weight: 483.42 g/mol
• Exact Mass: 483.14
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid
• SMILES: COc1c(C2CC23CNCC3NC(=O)C(F)(F)F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C22H21F4N3O5/c1-34-18-15(12-5-21(12)8-27-6-14(21)28-20(33)22(24,25)26)13(23)4-10-16(18)29(9-2-3-9)7-11(17(10)30)19(31)32/h4,7,9,12,14,27H,2-3,5-6,8H2,1H3,(H,28,33)(H,31,32)
• InChIKey: QAQXZVLBIKIMAN-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.42
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid (CID 139630479) is 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid is COc1c(C2CC23CNCC3NC(=O)C(F)(F)F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid?

The InChIKey is QAQXZVLBIKIMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O5/c1-34-18-15(12-5-21(12)8-27-6-14(21)28-20(33)22(24,25)26)13(23)4-10-16(18)29(9-2-3-9)7-11(17(10)30)19(31)32/h4,7,9,12,14,27H,2-3,5-6,8H2,1H3,(H,28,33)(H,31,32).

What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid has a molecular weight of 483.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-2-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 139630479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).