3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one

C16H20FN3O — CID 139564591

IUPAC3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one
SMILESC/N=C(\C=C(/C)F)n1c(C)nccccc(C)c(C)c1=O
InChIInChI=1S/C16H20FN3O/c1-11-8-6-7-9-19-14(4)20(16(21)13(11)3)15(18-5)10-12(2)17/h6-10H,1-5H3/b8-6-,9-7-,12-10+,13-11+,18-15+,19-14+
InChIKeyQBPQIVHQEKPRCD-PZEUCHPQSA-N
MW289.35 g/mol
LogP3.04
Rot. Bonds1

About 3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one

3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one (PubChem CID 139564591) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one.

Molecular Properties

Compound Name3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one
PubChem CID139564591
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one
SMILESC/N=C(\C=C(/C)F)n1c(C)nccccc(C)c(C)c1=O
InChIInChI=1S/C16H20FN3O/c1-11-8-6-7-9-19-14(4)20(16(21)13(11)3)15(18-5)10-12(2)17/h6-10H,1-5H3/b8-6-,9-7-,12-10+,13-11+,18-15+,19-14+
InChIKeyQBPQIVHQEKPRCD-PZEUCHPQSA-N
XLogP3.04
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one?
The IUPAC name of 3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one (CID 139564591) is 3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one.
What is the SMILES notation for 3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one?
The canonical SMILES for 3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one is C/N=C(\C=C(/C)F)n1c(C)nccccc(C)c(C)c1=O.
What is the InChIKey of 3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one?
The InChIKey is QBPQIVHQEKPRCD-PZEUCHPQSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-11-8-6-7-9-19-14(4)20(16(21)13(11)3)15(18-5)10-12(2)17/h6-10H,1-5H3/b8-6-,9-7-,12-10+,13-11+,18-15+,19-14+.
What are the key properties of 3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one?
3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one has a molecular weight of 289.35 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-[(E)-2-fluoroprop-1-enyl]-N-methylcarbonimidoyl]-2,5,6-trimethyl-1,3-diazecin-4-one is sourced from PubChem (CID 139564591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).