[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium

C24H36FN3O2+2 — CID 7410788

IUPAC[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium
SMILESC=CCC[C@@H](O)C[NH+](CC[NH+]1CCOCC1)Cc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C24H34FN3O2/c1-2-3-9-24(29)20-27(12-11-26-13-15-30-16-14-26)19-23-8-5-10-28(23)18-21-6-4-7-22(25)17-21/h2,4-8,10,17,24,29H,1,3,9,11-16,18-20H2/p+2/t24-/m1/s1
InChIKeyGAROFGJHUZCSTN-XMMPIXPASA-P
MW417.57 g/mol
LogP0.30
Rot. Bonds12

About [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium

[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium (PubChem CID 7410788) has the molecular formula C24H36FN3O2+2 and a molecular weight of 417.57 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium
PubChem CID7410788
Molecular FormulaC24H36FN3O2+2
Molecular Weight417.57 g/mol
Exact Mass417.28
IUPAC Name[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium
SMILESC=CCC[C@@H](O)C[NH+](CC[NH+]1CCOCC1)Cc1cccn1Cc1cccc(F)c1
InChIInChI=1S/C24H34FN3O2/c1-2-3-9-24(29)20-27(12-11-26-13-15-30-16-14-26)19-23-8-5-10-28(23)18-21-6-4-7-22(25)17-21/h2,4-8,10,17,24,29H,1,3,9,11-16,18-20H2/p+2/t24-/m1/s1
InChIKeyGAROFGJHUZCSTN-XMMPIXPASA-P
XLogP0.30
TPSA43.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxyhex-5-enyl]-(3-methoxypropyl)azanium
CID 7216369
[(2R)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]azanium
CID 7415803
[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7398232
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxybutyl]-(3-methoxypropyl)azanium
CID 7399893
(1-benzylpyrrol-2-yl)methyl-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-(2-methoxyethyl)azanium
CID 7399379
(2-methoxy-2-oxoethyl)-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-morpholin-4-ium-4-ylethyl)azanium
CID 7493137
cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]azanium
CID 7207207
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-prop-2-enylpropanamide
CID 810411
[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(3-methoxypropyl)azanium
CID 7297185
[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-(2-methylpropyl)azanium
CID 7237069
(2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 93116188
2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylpropanamide
CID 4527418

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium?
The IUPAC name of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium (CID 7410788) is [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium is C=CCC[C@@H](O)C[NH+](CC[NH+]1CCOCC1)Cc1cccn1Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium?
The InChIKey is GAROFGJHUZCSTN-XMMPIXPASA-P. The full InChI is InChI=1S/C24H34FN3O2/c1-2-3-9-24(29)20-27(12-11-26-13-15-30-16-14-26)19-23-8-5-10-28(23)18-21-6-4-7-22(25)17-21/h2,4-8,10,17,24,29H,1,3,9,11-16,18-20H2/p+2/t24-/m1/s1.
What are the key properties of [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium?
[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium has a molecular weight of 417.57 g/mol, XLogP of 0.30, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxyhex-5-enyl]-(2-morpholin-4-ium-4-ylethyl)azanium is sourced from PubChem (CID 7410788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).