(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C17H14FN3O3 — CID 917055

IUPAC(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H14FN3O3/c1-20-8-2-3-13(20)9-14-15(22)19-17(24)21(16(14)23)10-11-4-6-12(18)7-5-11/h2-9H,10H2,1H3,(H,19,22,24)/b14-9-
InChIKeySEDVDJJYSXHYLU-ZROIWOOFSA-N
MW327.32 g/mol
LogP1.83
Rot. Bonds3

About (5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 917055) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is (5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID917055
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H14FN3O3/c1-20-8-2-3-13(20)9-14-15(22)19-17(24)21(16(14)23)10-11-4-6-12(18)7-5-11/h2-9H,10H2,1H3,(H,19,22,24)/b14-9-
InChIKeySEDVDJJYSXHYLU-ZROIWOOFSA-N
XLogP1.83
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 917055) is (5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is SEDVDJJYSXHYLU-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-20-8-2-3-13(20)9-14-15(22)19-17(24)21(16(14)23)10-11-4-6-12(18)7-5-11/h2-9H,10H2,1H3,(H,19,22,24)/b14-9-.
What are the key properties of (5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 327.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 917055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).