(4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

C29H33FN2O7 — CID 162172091

About (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one

(4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (PubChem CID 162172091) has the molecular formula C29H33FN2O7 and a molecular weight of 540.59 g/mol. Its IUPAC name is (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
• PubChem CID: 162172091
• Molecular Formula: C29H33FN2O7
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.23
• IUPAC Name: (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
• SMILES: COc1cc(C(=O)CC[C@@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NO)ccc1OC[C@@H](C)O
• InChI: InChI=1S/C29H33FN2O7/c1-17(33)15-38-23-10-7-19(13-24(23)37-4)22(34)11-12-29(3,35)25-14-21-27(39-16-28(21,2)32-36)26(31-25)18-5-8-20(30)9-6-18/h5-10,13-14,17,32-33,35-36H,11-12,15-16H2,1-4H3/t17-,28-,29-/m1/s1
• InChIKey: MLMAMWCJRTYJLX-XRFWAPHDSA-N
• XLogP: 4.11
• TPSA: 130.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The IUPAC name of (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one (CID 162172091) is (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one.

What is the SMILES notation for (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The canonical SMILES for (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CC[C@@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NO)ccc1OC[C@@H](C)O.

What is the InChIKey of (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

The InChIKey is MLMAMWCJRTYJLX-XRFWAPHDSA-N. The full InChI is InChI=1S/C29H33FN2O7/c1-17(33)15-38-23-10-7-19(13-24(23)37-4)22(34)11-12-29(3,35)25-14-21-27(39-16-28(21,2)32-36)26(31-25)18-5-8-20(30)9-6-18/h5-10,13-14,17,32-33,35-36H,11-12,15-16H2,1-4H3/t17-,28-,29-/m1/s1.

What are the key properties of (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one?

(4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one has a molecular weight of 540.59 g/mol, XLogP of 4.11, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 162172091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).