7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C23H23FN4O3 — CID 22236945

About 7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 22236945) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 22236945
• Molecular Formula: C23H23FN4O3
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.18
• IUPAC Name: 7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: NCC1(c2ccccn2)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
• InChI: InChI=1S/C23H23FN4O3/c24-17-9-15-18(28(14-4-5-14)11-16(21(15)29)22(30)31)10-19(17)27-8-6-23(12-25,13-27)20-3-1-2-7-26-20/h1-3,7,9-11,14H,4-6,8,12-13,25H2,(H,30,31)
• InChIKey: JJVMZFIQMWIZLU-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 22236945) is 7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is NCC1(c2ccccn2)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.

What is the InChIKey of 7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JJVMZFIQMWIZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c24-17-9-15-18(28(14-4-5-14)11-16(21(15)29)22(30)31)10-19(17)27-8-6-23(12-25,13-27)20-3-1-2-7-26-20/h1-3,7,9-11,14H,4-6,8,12-13,25H2,(H,30,31).

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

7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 422.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(aminomethyl)-3-pyridin-2-ylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22236945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).