3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one

C20H24FN3O4 — CID 155498935

About 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one

3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one (PubChem CID 155498935) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
• PubChem CID: 155498935
• Molecular Formula: C20H24FN3O4
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.18
• IUPAC Name: 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
• SMILES: O=C(CCc1ccc(=O)[nH]n1)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1
• InChI: InChI=1S/C20H24FN3O4/c21-15-3-1-14(2-4-15)11-20(13-25)12-24(10-9-17(20)26)19(28)8-6-16-5-7-18(27)23-22-16/h1-5,7,17,25-26H,6,8-13H2,(H,23,27)/t17-,20-/m0/s1
• InChIKey: POSQTFHWPGJERK-PXNSSMCTSA-N
• XLogP: 0.66
• TPSA: 106.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one?

The IUPAC name of 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one (CID 155498935) is 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one.

What is the SMILES notation for 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one?

The canonical SMILES for 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one is O=C(CCc1ccc(=O)[nH]n1)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1.

What is the InChIKey of 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one?

The InChIKey is POSQTFHWPGJERK-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H24FN3O4/c21-15-3-1-14(2-4-15)11-20(13-25)12-24(10-9-17(20)26)19(28)8-6-16-5-7-18(27)23-22-16/h1-5,7,17,25-26H,6,8-13H2,(H,23,27)/t17-,20-/m0/s1.

What are the key properties of 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one?

3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one has a molecular weight of 389.43 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1H-pyridazin-6-one is sourced from PubChem (CID 155498935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).