7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid

About 7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid

7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 15603972) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name	7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID	15603972
Molecular Formula	C21H23F2N3O3
Molecular Weight	403.43 g/mol
Exact Mass	403.17
IUPAC Name	7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
SMILES	C=CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2C)CC1(C)N
InChI	InChI=1S/C21H23F2N3O3/c1-4-11-7-25(9-21(11,3)24)18-10(2)17-12(5-15(18)23)19(27)13(20(28)29)8-26(17)16-6-14(16)22/h4-5,8,11,14,16H,1,6-7,9,24H2,2-3H3,(H,28,29)/t11?,14-,16+,21?/m0/s1
InChIKey	KWTXJAUDKCHIAE-VLQUHDJJSA-N
XLogP	2.77
TPSA	88.56 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.43
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 15603972) is 7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid is C=CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2C)CC1(C)N.

What is the InChIKey of 7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is KWTXJAUDKCHIAE-VLQUHDJJSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-4-11-7-25(9-21(11,3)24)18-10(2)17-12(5-15(18)23)19(27)13(20(28)29)8-26(17)16-6-14(16)22/h4-5,8,11,14,16H,1,6-7,9,24H2,2-3H3,(H,28,29)/t11?,14-,16+,21?/m0/s1.

What are the key properties of 7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 403.43 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-4-ethenyl-3-methylpyrrolidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 15603972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).