7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid

C21H24FN3O4 — CID 143050557

About 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid

7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (PubChem CID 143050557) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
• PubChem CID: 143050557
• Molecular Formula: C21H24FN3O4
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.18
• IUPAC Name: 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCC(CCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C(C)C)c12
• InChI: InChI=1S/C21H24FN3O4/c1-12(2)25-11-15(21(27)28)19(26)14-9-16(22)18(20(29-3)17(14)25)24-8-6-13(10-24)5-4-7-23/h9,11-13H,4-6,8,10H2,1-3H3,(H,27,28)
• InChIKey: SLLVMHXYMGYEPG-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid (CID 143050557) is 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid is COc1c(N2CCC(CCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C(C)C)c12.

What is the InChIKey of 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?

The InChIKey is SLLVMHXYMGYEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-12(2)25-11-15(21(27)28)19(26)14-9-16(22)18(20(29-3)17(14)25)24-8-6-13(10-24)5-4-7-23/h9,11-13H,4-6,8,10H2,1-3H3,(H,27,28).

What are the key properties of 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid?

7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2-cyanoethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 143050557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).