7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H25F2N3O4 — CID 142914653

About 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 142914653) has the molecular formula C21H25F2N3O4 and a molecular weight of 421.44 g/mol. Its IUPAC name is 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 142914653
• Molecular Formula: C21H25F2N3O4
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.18
• IUPAC Name: 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N(C)C[C@@H](N)C2(C)CC2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12
• InChI: InChI=1S/C21H25F2N3O4/c1-21(4-5-21)15(24)9-25(2)17-13(23)6-10-16(19(17)30-3)26(14-7-12(14)22)8-11(18(10)27)20(28)29/h6,8,12,14-15H,4-5,7,9,24H2,1-3H3,(H,28,29)/t12-,14+,15+/m0/s1
• InChIKey: YLCBKHXYZPFFTC-NWANDNLSSA-N
• XLogP: 2.69
• TPSA: 97.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 142914653) is 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N(C)C[C@@H](N)C2(C)CC2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.

What is the InChIKey of 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YLCBKHXYZPFFTC-NWANDNLSSA-N. The full InChI is InChI=1S/C21H25F2N3O4/c1-21(4-5-21)15(24)9-25(2)17-13(23)6-10-16(19(17)30-3)26(14-7-12(14)22)8-11(18(10)27)20(28)29/h6,8,12,14-15H,4-5,7,9,24H2,1-3H3,(H,28,29)/t12-,14+,15+/m0/s1.

What are the key properties of 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 421.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2S)-2-amino-2-(1-methylcyclopropyl)ethyl]-methylamino]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142914653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).