(5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C17H20FN4O4+ — CID 7301618

IUPAC(5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1/C=N/CC[NH+]1CCOCC1
InChIInChI=1S/C17H19FN4O4/c18-13-3-1-2-4-14(13)22-16(24)12(15(23)20-17(22)25)11-19-5-6-21-7-9-26-10-8-21/h1-4,11-12H,5-10H2,(H,20,23,25)/p+1/b19-11+/t12-/m1/s1
InChIKeyRYERTTZHBMLAOF-ZGXHQARYSA-O
MW363.37 g/mol
LogP-0.99
Rot. Bonds5

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

(5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7301618) has the molecular formula C17H20FN4O4+ and a molecular weight of 363.37 g/mol. Its IUPAC name is (5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7301618
Molecular FormulaC17H20FN4O4+
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name(5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1/C=N/CC[NH+]1CCOCC1
InChIInChI=1S/C17H19FN4O4/c18-13-3-1-2-4-14(13)22-16(24)12(15(23)20-17(22)25)11-19-5-6-21-7-9-26-10-8-21/h1-4,11-12H,5-10H2,(H,20,23,25)/p+1/b19-11+/t12-/m1/s1
InChIKeyRYERTTZHBMLAOF-ZGXHQARYSA-O
XLogP-0.99
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7301618) is (5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1/C=N/CC[NH+]1CCOCC1.
What is the InChIKey of (5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RYERTTZHBMLAOF-ZGXHQARYSA-O. The full InChI is InChI=1S/C17H19FN4O4/c18-13-3-1-2-4-14(13)22-16(24)12(15(23)20-17(22)25)11-19-5-6-21-7-9-26-10-8-21/h1-4,11-12H,5-10H2,(H,20,23,25)/p+1/b19-11+/t12-/m1/s1.
What are the key properties of (5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 363.37 g/mol, XLogP of -0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(2-fluorophenyl)-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7301618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).