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

C20H21FN4O3 — CID 11361110

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

7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 11361110) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11361110
• Molecular Formula: C20H21FN4O3
• Molecular Weight: 384.41 g/mol
• Exact Mass: 384.16
• IUPAC Name: 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: N#CCC(N)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
• InChI: InChI=1S/C20H21FN4O3/c21-15-7-13-17(25(12-1-2-12)10-14(19(13)26)20(27)28)8-18(15)24-6-4-11(9-24)16(23)3-5-22/h7-8,10-12,16H,1-4,6,9,23H2,(H,27,28)
• InChIKey: QTGXSBDFNDUCBZ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 112.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.41
LogP ≤ 5	2.24
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-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 11361110) is 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is N#CCC(N)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.

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

The InChIKey is QTGXSBDFNDUCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c21-15-7-13-17(25(12-1-2-12)10-14(19(13)26)20(27)28)8-18(15)24-6-4-11(9-24)16(23)3-5-22/h7-8,10-12,16H,1-4,6,9,23H2,(H,27,28).

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

7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 384.41 g/mol, XLogP of 2.24, 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-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11361110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).