(5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione

C18H22FN4O4+ — CID 7461223

IUPAC(5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1/C=N/CCC[NH+]1CCOCC1
InChIInChI=1S/C18H21FN4O4/c19-14-4-1-2-5-15(14)23-17(25)13(16(24)21-18(23)26)12-20-6-3-7-22-8-10-27-11-9-22/h1-2,4-5,12-13H,3,6-11H2,(H,21,24,26)/p+1/b20-12+/t13-/m0/s1
InChIKeyDUXQXEUVOQBVRB-DZUMZMOTSA-O
MW377.40 g/mol
LogP-0.60
Rot. Bonds6

About (5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione

(5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7461223) has the molecular formula C18H22FN4O4+ and a molecular weight of 377.40 g/mol. Its IUPAC name is (5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7461223
Molecular FormulaC18H22FN4O4+
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name(5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1/C=N/CCC[NH+]1CCOCC1
InChIInChI=1S/C18H21FN4O4/c19-14-4-1-2-5-15(14)23-17(25)13(16(24)21-18(23)26)12-20-6-3-7-22-8-10-27-11-9-22/h1-2,4-5,12-13H,3,6-11H2,(H,21,24,26)/p+1/b20-12+/t13-/m0/s1
InChIKeyDUXQXEUVOQBVRB-DZUMZMOTSA-O
XLogP-0.60
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7301618
(5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367244
(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9125754
5-(butyliminomethyl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 7029545
(5R)-1-butyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367744
(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368142
(5R)-1-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367202
(5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997926
(5S)-1-[(2R)-butan-2-yl]-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7474444
(5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 7367379
5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione
CID 7030765
1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7474555

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7461223) is (5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1/C=N/CCC[NH+]1CCOCC1.
What is the InChIKey of (5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DUXQXEUVOQBVRB-DZUMZMOTSA-O. The full InChI is InChI=1S/C18H21FN4O4/c19-14-4-1-2-5-15(14)23-17(25)13(16(24)21-18(23)26)12-20-6-3-7-22-8-10-27-11-9-22/h1-2,4-5,12-13H,3,6-11H2,(H,21,24,26)/p+1/b20-12+/t13-/m0/s1.
What are the key properties of (5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 377.40 g/mol, XLogP of -0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).