7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid

C20H23F2N3O4 — CID 21293068

About 7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid

7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 21293068) has the molecular formula C20H23F2N3O4 and a molecular weight of 407.42 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 21293068
• Molecular Formula: C20H23F2N3O4
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.17
• IUPAC Name: 7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(F)c(N2CCC(C)(CN)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
• InChI: InChI=1S/C20H23F2N3O4/c1-20(8-23)5-6-24(9-20)16-13(21)15-12(18(29-2)14(16)22)17(26)11(19(27)28)7-25(15)10-3-4-10/h7,10H,3-6,8-9,23H2,1-2H3,(H,27,28)
• InChIKey: KVYIHHRWQQNPEH-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 97.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid (CID 21293068) is 7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(F)c(N2CCC(C)(CN)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.

What is the InChIKey of 7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is KVYIHHRWQQNPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4/c1-20(8-23)5-6-24(9-20)16-13(21)15-12(18(29-2)14(16)22)17(26)11(19(27)28)7-25(15)10-3-4-10/h7,10H,3-6,8-9,23H2,1-2H3,(H,27,28).

What are the key properties of 7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 407.42 g/mol, XLogP of 2.50, 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-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 21293068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).