(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H26F3N3O — CID 169412840

IUPAC(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(Cc3cccc(C(F)(F)F)c3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H26F3N3O/c1-26(2)14-20-17-10-16(19-7-4-8-21(29)28(19)20)12-27(13-17)11-15-5-3-6-18(9-15)22(23,24)25/h3-9,16-17,20H,10-14H2,1-2H3/t16-,17+,20+/m1/s1
InChIKeyQMCFUCQGJUSRFS-UWVAXJGDSA-N
MW405.46 g/mol
LogP3.59
Rot. Bonds4

About (1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 169412840) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is (1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID169412840
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(Cc3cccc(C(F)(F)F)c3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H26F3N3O/c1-26(2)14-20-17-10-16(19-7-4-8-21(29)28(19)20)12-27(13-17)11-15-5-3-6-18(9-15)22(23,24)25/h3-9,16-17,20H,10-14H2,1-2H3/t16-,17+,20+/m1/s1
InChIKeyQMCFUCQGJUSRFS-UWVAXJGDSA-N
XLogP3.59
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 169412840) is (1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)C[C@H]1[C@H]2C[C@H](CN(Cc3cccc(C(F)(F)F)c3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QMCFUCQGJUSRFS-UWVAXJGDSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-26(2)14-20-17-10-16(19-7-4-8-21(29)28(19)20)12-27(13-17)11-15-5-3-6-18(9-15)22(23,24)25/h3-9,16-17,20H,10-14H2,1-2H3/t16-,17+,20+/m1/s1.
What are the key properties of (1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 405.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-8-[(dimethylamino)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 169412840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).