cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium

C22H32FN3O2+2 — CID 7207207

About cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium

cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium (PubChem CID 7207207) has the molecular formula C22H32FN3O2+2 and a molecular weight of 389.52 g/mol. Its IUPAC name is cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium.

Molecular Properties

• Compound Name: cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium
• PubChem CID: 7207207
• Molecular Formula: C22H32FN3O2+2
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.25
• IUPAC Name: cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium
• SMILES: O[C@@H](C[NH+]1CCOCC1)C[NH+](Cc1cccn1Cc1ccccc1F)C1CC1
• InChI: InChI=1S/C22H30FN3O2/c23-22-6-2-1-4-18(22)14-25-9-3-5-20(25)15-26(19-7-8-19)17-21(27)16-24-10-12-28-13-11-24/h1-6,9,19,21,27H,7-8,10-17H2/p+2/t21-/m0/s1
• InChIKey: ZLDBXZPQJBRNEN-NRFANRHFSA-P
• XLogP: -0.50
• TPSA: 43.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.52
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium?

The IUPAC name of cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium (CID 7207207) is cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium.

What is the SMILES notation for cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium?

The canonical SMILES for cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium is O[C@@H](C[NH+]1CCOCC1)C[NH+](Cc1cccn1Cc1ccccc1F)C1CC1.

What is the InChIKey of cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium?

The InChIKey is ZLDBXZPQJBRNEN-NRFANRHFSA-P. The full InChI is InChI=1S/C22H30FN3O2/c23-22-6-2-1-4-18(22)14-25-9-3-5-20(25)15-26(19-7-8-19)17-21(27)16-24-10-12-28-13-11-24/h1-6,9,19,21,27H,7-8,10-17H2/p+2/t21-/m0/s1.

What are the key properties of cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium?

cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium has a molecular weight of 389.52 g/mol, XLogP of -0.50, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium is sourced from PubChem (CID 7207207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).