5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine

C28H36F4N4O — CID 177161567

IUPAC5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine
SMILESCC.CC1CCn2ccc3c(F)c(F)cc1c32.CNC.CNC1Cn2ccc3c(F)c(F)cc(c32)C1O
InChIInChI=1S/C12H12F2N2O.C12H11F2N.C2H7N.C2H6/c1-15-9-5-16-3-2-6-10(14)8(13)4-7(11(6)16)12(9)17;1-7-2-4-15-5-3-8-11(14)10(13)6-9(7)12(8)15;1-3-2;1-2/h2-4,9,12,15,17H,5H2,1H3;3,5-7H,2,4H2,1H3;3H,1-2H3;1-2H3
InChIKeyCMIDXYSGHWJHER-UHFFFAOYSA-N
MW520.62 g/mol
LogP5.84
Rot. Bonds1

About 5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine

5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine (PubChem CID 177161567) has the molecular formula C28H36F4N4O and a molecular weight of 520.62 g/mol. Its IUPAC name is 5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine.

Molecular Properties

Compound Name5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine
PubChem CID177161567
Molecular FormulaC28H36F4N4O
Molecular Weight520.62 g/mol
Exact Mass520.28
IUPAC Name5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine
SMILESCC.CC1CCn2ccc3c(F)c(F)cc1c32.CNC.CNC1Cn2ccc3c(F)c(F)cc(c32)C1O
InChIInChI=1S/C12H12F2N2O.C12H11F2N.C2H7N.C2H6/c1-15-9-5-16-3-2-6-10(14)8(13)4-7(11(6)16)12(9)17;1-7-2-4-15-5-3-8-11(14)10(13)6-9(7)12(8)15;1-3-2;1-2/h2-4,9,12,15,17H,5H2,1H3;3,5-7H,2,4H2,1H3;3H,1-2H3;1-2H3
InChIKeyCMIDXYSGHWJHER-UHFFFAOYSA-N
XLogP5.84
TPSA54.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine?
The IUPAC name of 5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine (CID 177161567) is 5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine.
What is the SMILES notation for 5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine?
The canonical SMILES for 5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine is CC.CC1CCn2ccc3c(F)c(F)cc1c32.CNC.CNC1Cn2ccc3c(F)c(F)cc(c32)C1O.
What is the InChIKey of 5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine?
The InChIKey is CMIDXYSGHWJHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O.C12H11F2N.C2H7N.C2H6/c1-15-9-5-16-3-2-6-10(14)8(13)4-7(11(6)16)12(9)17;1-7-2-4-15-5-3-8-11(14)10(13)6-9(7)12(8)15;1-3-2;1-2/h2-4,9,12,15,17H,5H2,1H3;3,5-7H,2,4H2,1H3;3H,1-2H3;1-2H3.
What are the key properties of 5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine?
5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine has a molecular weight of 520.62 g/mol, XLogP of 5.84, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-10-(methylamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-ol;5,6-difluoro-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene;ethane;N-methylmethanamine is sourced from PubChem (CID 177161567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).