(3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one

C17H18F2N2O — CID 142074811

IUPAC(3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one
SMILESCC1=N/C(c2ccc(F)cc2)=C\C(C)CCC(=O)N/C=C\1F
InChIInChI=1S/C17H18F2N2O/c1-11-3-8-17(22)20-10-15(19)12(2)21-16(9-11)13-4-6-14(18)7-5-13/h4-7,9-11H,3,8H2,1-2H3,(H,20,22)/b15-10+,16-9-,21-12-
InChIKeyUAIBTFMTHZBNQB-VQYFTOQASA-N
MW304.34 g/mol
LogP3.98
Rot. Bonds1

About (3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one

(3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one (PubChem CID 142074811) has the molecular formula C17H18F2N2O and a molecular weight of 304.34 g/mol. Its IUPAC name is (3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one.

Molecular Properties

Compound Name(3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one
PubChem CID142074811
Molecular FormulaC17H18F2N2O
Molecular Weight304.34 g/mol
Exact Mass304.14
IUPAC Name(3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one
SMILESCC1=N/C(c2ccc(F)cc2)=C\C(C)CCC(=O)N/C=C\1F
InChIInChI=1S/C17H18F2N2O/c1-11-3-8-17(22)20-10-15(19)12(2)21-16(9-11)13-4-6-14(18)7-5-13/h4-7,9-11H,3,8H2,1-2H3,(H,20,22)/b15-10+,16-9-,21-12-
InChIKeyUAIBTFMTHZBNQB-VQYFTOQASA-N
XLogP3.98
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one?
The IUPAC name of (3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one (CID 142074811) is (3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one.
What is the SMILES notation for (3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one?
The canonical SMILES for (3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one is CC1=N/C(c2ccc(F)cc2)=C\C(C)CCC(=O)N/C=C\1F.
What is the InChIKey of (3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one?
The InChIKey is UAIBTFMTHZBNQB-VQYFTOQASA-N. The full InChI is InChI=1S/C17H18F2N2O/c1-11-3-8-17(22)20-10-15(19)12(2)21-16(9-11)13-4-6-14(18)7-5-13/h4-7,9-11H,3,8H2,1-2H3,(H,20,22)/b15-10+,16-9-,21-12-.
What are the key properties of (3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one?
(3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one has a molecular weight of 304.34 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,10Z)-3-fluoro-11-(4-fluorophenyl)-2,9-dimethyl-1,5-diazacycloundeca-1,3,10-trien-6-one is sourced from PubChem (CID 142074811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).