4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

C18H20F2N2O — CID 76653421

IUPAC4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCn1c2c(c(=O)n1-c1c(F)cccc1F)C1CCC2(C)C1(C)C
InChIInChI=1S/C18H20F2N2O/c1-17(2)10-8-9-18(17,3)15-13(10)16(23)22(21(15)4)14-11(19)6-5-7-12(14)20/h5-7,10H,8-9H2,1-4H3
InChIKeyFWDFNGASHIGUFH-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.63
Rot. Bonds1

About 4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 76653421) has the molecular formula C18H20F2N2O and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
PubChem CID76653421
Molecular FormulaC18H20F2N2O
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCn1c2c(c(=O)n1-c1c(F)cccc1F)C1CCC2(C)C1(C)C
InChIInChI=1S/C18H20F2N2O/c1-17(2)10-8-9-18(17,3)15-13(10)16(23)22(21(15)4)14-11(19)6-5-7-12(14)20/h5-7,10H,8-9H2,1-4H3
InChIKeyFWDFNGASHIGUFH-UHFFFAOYSA-N
XLogP3.63
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The IUPAC name of 4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 76653421) is 4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.
What is the SMILES notation for 4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The canonical SMILES for 4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is Cn1c2c(c(=O)n1-c1c(F)cccc1F)C1CCC2(C)C1(C)C.
What is the InChIKey of 4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The InChIKey is FWDFNGASHIGUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O/c1-17(2)10-8-9-18(17,3)15-13(10)16(23)22(21(15)4)14-11(19)6-5-7-12(14)20/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 318.37 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 76653421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).