5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C22H27FN4O4 — CID 77257599

About 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 77257599) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 77257599
• Molecular Formula: C22H27FN4O4
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.20
• IUPAC Name: 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CNC1(C2CCN(c3cc(N)c4c(=O)c(C(=O)O)cn(C5CC5F)c4c3OC)C2)CC1
• InChI: InChI=1S/C22H27FN4O4/c1-25-22(4-5-22)11-3-6-26(9-11)16-8-14(24)17-18(20(16)31-2)27(15-7-13(15)23)10-12(19(17)28)21(29)30/h8,10-11,13,15,25H,3-7,9,24H2,1-2H3,(H,29,30)
• InChIKey: MNUMUVPCLYFBIQ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 109.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 77257599) is 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CNC1(C2CCN(c3cc(N)c4c(=O)c(C(=O)O)cn(C5CC5F)c4c3OC)C2)CC1.

What is the InChIKey of 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MNUMUVPCLYFBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-25-22(4-5-22)11-3-6-26(9-11)16-8-14(24)17-18(20(16)31-2)27(15-7-13(15)23)10-12(19(17)28)21(29)30/h8,10-11,13,15,25H,3-7,9,24H2,1-2H3,(H,29,30).

What are the key properties of 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 430.48 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-(2-fluorocyclopropyl)-8-methoxy-7-[3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 77257599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).