(4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride

C58H58Cl2F2N6O10 — CID 158378085

About (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride

(4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride (PubChem CID 158378085) has the molecular formula C58H58Cl2F2N6O10 and a molecular weight of 1108.04 g/mol. Its IUPAC name is (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride
• PubChem CID: 158378085
• Molecular Formula: C58H58Cl2F2N6O10
• Molecular Weight: 1108.04 g/mol
• Exact Mass: 1106.36
• IUPAC Name: (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride
• SMILES: COc1cc(C(=O)CC[C@@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(N)CO)cc2cccnc12.COc1cc(C(=O)CC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(N)CO)cc2cccnc12.Cl.Cl
• InChI: InChI=1S/2C29H28FN3O5.2ClH/c2*1-28(36,10-9-22(35)19-12-18-4-3-11-32-25(18)23(13-19)37-2)24-14-21-27(38-16-29(21,31)15-34)26(33-24)17-5-7-20(30)8-6-17;;/h2*3-8,11-14,34,36H,9-10,15-16,31H2,1-2H3;2*1H/t2*28-,29?;;/m10../s1
• InChIKey: JEXXEHFWEUIKHE-AVRSVFBXSA-N
• XLogP: 8.55
• TPSA: 255.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1108.04
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride?

The IUPAC name of (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride (CID 158378085) is (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride.

What is the SMILES notation for (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride?

The canonical SMILES for (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride is COc1cc(C(=O)CC[C@@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(N)CO)cc2cccnc12.COc1cc(C(=O)CC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(N)CO)cc2cccnc12.Cl.Cl.

What is the InChIKey of (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride?

The InChIKey is JEXXEHFWEUIKHE-AVRSVFBXSA-N. The full InChI is InChI=1S/2C29H28FN3O5.2ClH/c2*1-28(36,10-9-22(35)19-12-18-4-3-11-32-25(18)23(13-19)37-2)24-14-21-27(38-16-29(21,31)15-34)26(33-24)17-5-7-20(30)8-6-17;;/h2*3-8,11-14,34,36H,9-10,15-16,31H2,1-2H3;2*1H/t2*28-,29?;;/m10../s1.

What are the key properties of (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride?

(4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride has a molecular weight of 1108.04 g/mol, XLogP of 8.55, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;(4S)-4-[3-amino-7-(4-fluorophenyl)-3-(hydroxymethyl)-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;dihydrochloride is sourced from PubChem (CID 158378085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).