6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C26H23FN4O5 — CID 156847942

About 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156847942) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156847942
• Molecular Formula: C26H23FN4O5
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.17
• IUPAC Name: 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1ccnn(C[C@H]2CCCN2c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)c1=O
• InChI: InChI=1S/C26H23FN4O5/c1-15-8-9-28-31(25(15)34)13-17-3-2-10-29(17)23-12-22-19(11-21(23)27)24(33)20(26(35)36)14-30(22)16-4-6-18(32)7-5-16/h4-9,11-12,14,17,32H,2-3,10,13H2,1H3,(H,35,36)/t17-/m1/s1
• InChIKey: CTMNCISQDNJYDD-QGZVFWFLSA-N
• XLogP: 3.07
• TPSA: 117.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 156847942) is 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is Cc1ccnn(C[C@H]2CCCN2c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)c1=O.

What is the InChIKey of 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CTMNCISQDNJYDD-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23FN4O5/c1-15-8-9-28-31(25(15)34)13-17-3-2-10-29(17)23-12-22-19(11-21(23)27)24(33)20(26(35)36)14-30(22)16-4-6-18(32)7-5-16/h4-9,11-12,14,17,32H,2-3,10,13H2,1H3,(H,35,36)/t17-/m1/s1.

What are the key properties of 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 490.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156847942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).