(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane

C18H20F2N2 — CID 159218815

IUPAC(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
SMILESCC.C[C@@]12CC[C@@H](C1)c1cc(-c3c(F)cccc3F)nnc12
InChIInChI=1S/C16H14F2N2.C2H6/c1-16-6-5-9(8-16)10-7-13(19-20-15(10)16)14-11(17)3-2-4-12(14)18;1-2/h2-4,7,9H,5-6,8H2,1H3;1-2H3/t9-,16+;/m0./s1
InChIKeyKRKPFGVKJCPFTH-QDOFGCGHSA-N
MW302.37 g/mol
LogP4.99
Rot. Bonds1

About (1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane

(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane (PubChem CID 159218815) has the molecular formula C18H20F2N2 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane.

Molecular Properties

Compound Name(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
PubChem CID159218815
Molecular FormulaC18H20F2N2
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
SMILESCC.C[C@@]12CC[C@@H](C1)c1cc(-c3c(F)cccc3F)nnc12
InChIInChI=1S/C16H14F2N2.C2H6/c1-16-6-5-9(8-16)10-7-13(19-20-15(10)16)14-11(17)3-2-4-12(14)18;1-2/h2-4,7,9H,5-6,8H2,1H3;1-2H3/t9-,16+;/m0./s1
InChIKeyKRKPFGVKJCPFTH-QDOFGCGHSA-N
XLogP4.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane?
The IUPAC name of (1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane (CID 159218815) is (1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane.
What is the SMILES notation for (1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane?
The canonical SMILES for (1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane is CC.C[C@@]12CC[C@@H](C1)c1cc(-c3c(F)cccc3F)nnc12.
What is the InChIKey of (1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane?
The InChIKey is KRKPFGVKJCPFTH-QDOFGCGHSA-N. The full InChI is InChI=1S/C16H14F2N2.C2H6/c1-16-6-5-9(8-16)10-7-13(19-20-15(10)16)14-11(17)3-2-4-12(14)18;1-2/h2-4,7,9H,5-6,8H2,1H3;1-2H3/t9-,16+;/m0./s1.
What are the key properties of (1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane?
(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane has a molecular weight of 302.37 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane is sourced from PubChem (CID 159218815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).