5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C21H27FN4O3 — CID 10431215

About 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10431215) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10431215
• Molecular Formula: C21H27FN4O3
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.21
• IUPAC Name: 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCN[C@@H](C)[C@@H]1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1
• InChI: InChI=1S/C21H27FN4O3/c1-3-24-11(2)12-6-7-25(9-12)16-8-15-17(19(23)18(16)22)20(27)14(21(28)29)10-26(15)13-4-5-13/h8,10-13,24H,3-7,9,23H2,1-2H3,(H,28,29)/t11-,12+/m0/s1
• InChIKey: ZZMSEZKNADCUDR-NWDGAFQWSA-N
• XLogP: 2.58
• TPSA: 100.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 10431215) is 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCN[C@@H](C)[C@@H]1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1.

What is the InChIKey of 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ZZMSEZKNADCUDR-NWDGAFQWSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-3-24-11(2)12-6-7-25(9-12)16-8-15-17(19(23)18(16)22)20(27)14(21(28)29)10-26(15)13-4-5-13/h8,10-13,24H,3-7,9,23H2,1-2H3,(H,28,29)/t11-,12+/m0/s1.

What are the key properties of 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 402.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-7-[(3R)-3-[(1S)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10431215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).