5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione

C14H13FN2O3 — CID 144530712

IUPAC5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione
SMILESC=C/C(F)=C(\C=C/C)/C=C/C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H13FN2O3/c1-3-6-9(11(15)4-2)7-5-8-10-12(18)16-14(20)17-13(10)19/h3-8H,2H2,1H3,(H2,16,17,18,19,20)/b6-3-,7-5+,11-9-
InChIKeyCOPHGSBREUKSBM-QAQFWVPHSA-N
MW276.27 g/mol
LogP1.82
Rot. Bonds4

About 5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione

5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 144530712) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione
PubChem CID144530712
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione
SMILESC=C/C(F)=C(\C=C/C)/C=C/C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H13FN2O3/c1-3-6-9(11(15)4-2)7-5-8-10-12(18)16-14(20)17-13(10)19/h3-8H,2H2,1H3,(H2,16,17,18,19,20)/b6-3-,7-5+,11-9-
InChIKeyCOPHGSBREUKSBM-QAQFWVPHSA-N
XLogP1.82
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-((2E,4E)-5-(Hexahydro-2,4,6-trioxo-5-pyrimidinyl)-2,4-pentadien-1-ylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 6067765
5-(3-Methylbutylidene)-1,3-diazinane-2,4,6-trione
CID 85773141
5-[(E)-3-(2,6-difluorocyclohexa-1,5-dien-1-yl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 144530678
(5E)-5-[(2E,4Z)-4-ethenyl-5-fluorohepta-2,4,6-trienylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 144530682
Barbituric acid, 5-isobutylidene-
CID 597588
(5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 2393305
Pentamethinedibarbituric acid
CID 54602299
5-Propylidene-1,3-diazinane-2,4,6-trione
CID 22121628
5-Butan-2-ylidene-1,3-diazinane-2,4,6-trione
CID 68222984
5-Pentylidene-1,3-diazinane-2,4,6-trione
CID 70269711
5-(Cyclopenta-1,3-dien-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 70884312
5-Prop-2-enylidene-1,3-diazinane-2,4,6-trione
CID 85978327

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione (CID 144530712) is 5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione is C=C/C(F)=C(\C=C/C)/C=C/C=C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is COPHGSBREUKSBM-QAQFWVPHSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-3-6-9(11(15)4-2)7-5-8-10-12(18)16-14(20)17-13(10)19/h3-8H,2H2,1H3,(H2,16,17,18,19,20)/b6-3-,7-5+,11-9-.
What are the key properties of 5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione?
5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 276.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-5-fluoro-4-[(Z)-prop-1-enyl]hepta-2,4,6-trienylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 144530712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).