1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone

C16H17BrF3NO2 — CID 126493687

IUPAC1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
SMILESCC1[C@H]2Cc3cc(Br)c(O)cc3[C@]1(C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C16H17BrF3NO2/c1-8-12-6-9-5-11(17)13(22)7-10(9)15(8,2)3-4-21(12)14(23)16(18,19)20/h5,7-8,12,22H,3-4,6H2,1-2H3/t8?,12-,15-/m1/s1
InChIKeyDUKHTEQOZKBSSA-ZBWHEPRRSA-N
MW392.22 g/mol
LogP3.77
Rot. Bonds

About 1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone

1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone (PubChem CID 126493687) has the molecular formula C16H17BrF3NO2 and a molecular weight of 392.22 g/mol. Its IUPAC name is 1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
PubChem CID126493687
Molecular FormulaC16H17BrF3NO2
Molecular Weight392.22 g/mol
Exact Mass391.04
IUPAC Name1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
SMILESCC1[C@H]2Cc3cc(Br)c(O)cc3[C@]1(C)CCN2C(=O)C(F)(F)F
InChIInChI=1S/C16H17BrF3NO2/c1-8-12-6-9-5-11(17)13(22)7-10(9)15(8,2)3-4-21(12)14(23)16(18,19)20/h5,7-8,12,22H,3-4,6H2,1-2H3/t8?,12-,15-/m1/s1
InChIKeyDUKHTEQOZKBSSA-ZBWHEPRRSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,9R,13S)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
CID 58123545
methyl (1R,9R,13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 58124047
2,2,2-trifluoro-1-[(1R,12R,16S)-1,6,16-trimethyl-5-oxa-7,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]ethanone
CID 58123829
1-[(1R,9R,13S)-5-bromo-4-hydroxy-1-methyl-10-azatetracyclo[7.3.1.02,7.011,13]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
CID 88880945
1-[(1R,9R,13S)-4-(benzylamino)-1,13-dimethyl-5-[methyl(oxido)amino]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone
CID 89186555
(1S,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 76961759
[(1R,9R,13S)-1,13-dimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
CID 58123568
(1R,9R,13R)-1,13-dimethyl-10-[(1-methylcyclopropyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 86580797
(1S,9R,14R)-1,10,14-trimethyl-10-azatricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-4-ol
CID 5493062
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 101103736
(1S,9S,13S)-10-(3-fluoropropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 134611799
1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 91355343

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone (CID 126493687) is 1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone is CC1[C@H]2Cc3cc(Br)c(O)cc3[C@]1(C)CCN2C(=O)C(F)(F)F.
What is the InChIKey of 1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
The InChIKey is DUKHTEQOZKBSSA-ZBWHEPRRSA-N. The full InChI is InChI=1S/C16H17BrF3NO2/c1-8-12-6-9-5-11(17)13(22)7-10(9)15(8,2)3-4-21(12)14(23)16(18,19)20/h5,7-8,12,22H,3-4,6H2,1-2H3/t8?,12-,15-/m1/s1.
What are the key properties of 1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone?
1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone has a molecular weight of 392.22 g/mol, XLogP of 3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R)-5-bromo-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 126493687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).