6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid

C27H22FN5O5 — CID 156848242

About 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid

6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid (PubChem CID 156848242) has the molecular formula C27H22FN5O5 and a molecular weight of 515.50 g/mol. Its IUPAC name is 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 156848242
• Molecular Formula: C27H22FN5O5
• Molecular Weight: 515.50 g/mol
• Exact Mass: 515.16
• IUPAC Name: 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc3[nH]c(=O)[nH]c3c2)c2cc(N3CCC[C@@H]3COc3ccccn3)c(F)cc2c1=O
• InChI: InChI=1S/C27H22FN5O5/c28-19-11-17-22(12-23(19)32-9-3-4-16(32)14-38-24-5-1-2-8-29-24)33(13-18(25(17)34)26(35)36)15-6-7-20-21(10-15)31-27(37)30-20/h1-2,5-8,10-13,16H,3-4,9,14H2,(H,35,36)(H2,30,31,37)/t16-/m1/s1
• InChIKey: DAYCAMQYMWNHCE-MRXNPFEDSA-N
• XLogP: 3.44
• TPSA: 133.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid (CID 156848242) is 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc3[nH]c(=O)[nH]c3c2)c2cc(N3CCC[C@@H]3COc3ccccn3)c(F)cc2c1=O.

What is the InChIKey of 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is DAYCAMQYMWNHCE-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22FN5O5/c28-19-11-17-22(12-23(19)32-9-3-4-16(32)14-38-24-5-1-2-8-29-24)33(13-18(25(17)34)26(35)36)15-6-7-20-21(10-15)31-27(37)30-20/h1-2,5-8,10-13,16H,3-4,9,14H2,(H,35,36)(H2,30,31,37)/t16-/m1/s1.

What are the key properties of 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?

6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 515.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 156848242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).