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

C22H21F4N3O5 — CID 139645936

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

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid (PubChem CID 139645936) 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-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid
• PubChem CID: 139645936
• Molecular Formula: C22H21F4N3O5
• Molecular Weight: 483.42 g/mol
• Exact Mass: 483.14
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid
• SMILES: COc1c(N2C[C@@H](NC(=O)C(F)(F)F)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C22H21F4N3O5/c1-34-18-15-11(17(30)12(19(31)32)7-29(15)10-2-3-10)6-13(23)16(18)28-8-14(21(9-28)4-5-21)27-20(33)22(24,25)26/h6-7,10,14H,2-5,8-9H2,1H3,(H,27,33)(H,31,32)/t14-/m1/s1
• InChIKey: BRMQRVSCWWGYJP-CQSZACIVSA-N
• XLogP: 2.83
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• 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	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid (CID 139645936) is 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid is COc1c(N2C[C@@H](NC(=O)C(F)(F)F)C3(CC3)C2)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-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid?

The InChIKey is BRMQRVSCWWGYJP-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21F4N3O5/c1-34-18-15-11(17(30)12(19(31)32)7-29(15)10-2-3-10)6-13(23)16(18)28-8-14(21(9-28)4-5-21)27-20(33)22(24,25)26/h6-7,10,14H,2-5,8-9H2,1H3,(H,27,33)(H,31,32)/t14-/m1/s1.

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

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid has a molecular weight of 483.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 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-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 139645936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).