7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

C21H23FN4O3 — CID 11773899

About 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 11773899) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11773899
• Molecular Formula: C21H23FN4O3
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.18
• IUPAC Name: 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2CCC(C(N)CC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C21H23FN4O3/c1-11-18-14(20(27)15(21(28)29)10-26(18)13-2-3-13)8-16(22)19(11)25-7-5-12(9-25)17(24)4-6-23/h8,10,12-13,17H,2-5,7,9,24H2,1H3,(H,28,29)
• InChIKey: GMCOUJIEYQTTRM-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 112.35 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	398.44
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 11773899) is 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CCC(C(N)CC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is GMCOUJIEYQTTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-11-18-14(20(27)15(21(28)29)10-26(18)13-2-3-13)8-16(22)19(11)25-7-5-12(9-25)17(24)4-6-23/h8,10,12-13,17H,2-5,7,9,24H2,1H3,(H,28,29).

What are the key properties of 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11773899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).