7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

C20H21FN2O5 — CID 143016323

About 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 143016323) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 143016323
• Molecular Formula: C20H21FN2O5
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.14
• IUPAC Name: 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2C[C@@H](CO)[C@@H](CO)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3=CC3)c12
• InChI: InChI=1S/C20H21FN2O5/c1-10-17-14(19(26)15(20(27)28)7-23(17)13-2-3-13)4-16(21)18(10)22-5-11(8-24)12(6-22)9-25/h2,4,7,11-12,24-25H,3,5-6,8-9H2,1H3,(H,27,28)/t11-,12+
• InChIKey: LGDWCJXWUBIBGT-TXEJJXNPSA-N
• XLogP: 1.43
• TPSA: 103.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.40
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 143016323) is 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2C[C@@H](CO)[C@@H](CO)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3=CC3)c12.

What is the InChIKey of 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LGDWCJXWUBIBGT-TXEJJXNPSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-10-17-14(19(26)15(20(27)28)7-23(17)13-2-3-13)4-16(21)18(10)22-5-11(8-24)12(6-22)9-25/h2,4,7,11-12,24-25H,3,5-6,8-9H2,1H3,(H,27,28)/t11-,12+.

What are the key properties of 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?

7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-1-(cyclopropen-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143016323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).