5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione

C20H23FN2O4 — CID 138510148

IUPAC5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC=C/C(=C\C(=C)F)C(=O)CN1C(=O)N(C)C(=O)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C20H23FN2O4/c1-5-14(11-13(2)21)16(24)12-23-18(26)20(3,15-9-7-6-8-10-15)17(25)22(4)19(23)27/h5,9,11H,1-2,6-8,10,12H2,3-4H3/b14-11+
InChIKeyHCQWIPYBUAEVEZ-SDNWHVSQSA-N
MW374.41 g/mol
LogP3.08
Rot. Bonds6

About 5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione

5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 138510148) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID138510148
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESC=C/C(=C\C(=C)F)C(=O)CN1C(=O)N(C)C(=O)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C20H23FN2O4/c1-5-14(11-13(2)21)16(24)12-23-18(26)20(3,15-9-7-6-8-10-15)17(25)22(4)19(23)27/h5,9,11H,1-2,6-8,10,12H2,3-4H3/b14-11+
InChIKeyHCQWIPYBUAEVEZ-SDNWHVSQSA-N
XLogP3.08
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 138510148) is 5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione is C=C/C(=C\C(=C)F)C(=O)CN1C(=O)N(C)C(=O)C(C)(C2=CCCCC2)C1=O.
What is the InChIKey of 5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is HCQWIPYBUAEVEZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H23FN2O4/c1-5-14(11-13(2)21)16(24)12-23-18(26)20(3,15-9-7-6-8-10-15)17(25)22(4)19(23)27/h5,9,11H,1-2,6-8,10,12H2,3-4H3/b14-11+.
What are the key properties of 5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 374.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-1-[(3E)-3-ethenyl-5-fluoro-2-oxohexa-3,5-dienyl]-3,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 138510148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).