(5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

C19H16FN3O3 — CID 7048952

IUPAC(5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)[C@H](/C=N/Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C19H16FN3O3/c1-12-3-2-4-15(9-12)23-18(25)16(17(24)22-19(23)26)11-21-10-13-5-7-14(20)8-6-13/h2-9,11,16H,10H2,1H3,(H,22,24,26)/b21-11+/t16-/m0/s1
InChIKeyYRZBZILPVOBIFG-XYHOIZSOSA-N
MW353.35 g/mol
LogP2.60
Rot. Bonds4

About (5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

(5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7048952) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is (5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID7048952
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name(5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)[C@H](/C=N/Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C19H16FN3O3/c1-12-3-2-4-15(9-12)23-18(25)16(17(24)22-19(23)26)11-21-10-13-5-7-14(20)8-6-13/h2-9,11,16H,10H2,1H3,(H,22,24,26)/b21-11+/t16-/m0/s1
InChIKeyYRZBZILPVOBIFG-XYHOIZSOSA-N
XLogP2.60
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 7048952) is (5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)NC(=O)[C@H](/C=N/Cc3ccc(F)cc3)C2=O)c1.
What is the InChIKey of (5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YRZBZILPVOBIFG-XYHOIZSOSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-12-3-2-4-15(9-12)23-18(25)16(17(24)22-19(23)26)11-21-10-13-5-7-14(20)8-6-13/h2-9,11,16H,10H2,1H3,(H,22,24,26)/b21-11+/t16-/m0/s1.
What are the key properties of (5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 353.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-fluorophenyl)methyliminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7048952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).