7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C22H27FN4O4 — CID 14555517

About 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 14555517) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 14555517
• Molecular Formula: C22H27FN4O4
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.20
• IUPAC Name: 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(N)C(=O)NCC1(C)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
• InChI: InChI=1S/C22H27FN4O4/c1-12(24)20(29)25-10-22(2)5-6-26(11-22)18-8-17-14(7-16(18)23)19(28)15(21(30)31)9-27(17)13-3-4-13/h7-9,12-13H,3-6,10-11,24H2,1-2H3,(H,25,29)(H,30,31)
• InChIKey: DHNGFSZQOQKMNS-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 117.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 14555517) is 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC(N)C(=O)NCC1(C)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.

What is the InChIKey of 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is DHNGFSZQOQKMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-12(24)20(29)25-10-22(2)5-6-26(11-22)18-8-17-14(7-16(18)23)19(28)15(21(30)31)9-27(17)13-3-4-13/h7-9,12-13H,3-6,10-11,24H2,1-2H3,(H,25,29)(H,30,31).

What are the key properties of 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 430.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2-aminopropanoylamino)methyl]-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14555517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).