(1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol

C17H17F3N2O2 — CID 90837201

IUPAC(1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
SMILESCN1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H17F3N2O2/c1-21-8-9-5-6-12(21)14-13(9)15(23)22(16(14)24)11-4-2-3-10(7-11)17(18,19)20/h2-4,7,9,12,23-24H,5-6,8H2,1H3/t9-,12-/m0/s1
InChIKeyKVVPSCWFFRVYFL-CABZTGNLSA-N
MW338.33 g/mol
LogP3.77
Rot. Bonds1

About (1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol

(1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol (PubChem CID 90837201) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is (1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
PubChem CID90837201
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name(1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
SMILESCN1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H17F3N2O2/c1-21-8-9-5-6-12(21)14-13(9)15(23)22(16(14)24)11-4-2-3-10(7-11)17(18,19)20/h2-4,7,9,12,23-24H,5-6,8H2,1H3/t9-,12-/m0/s1
InChIKeyKVVPSCWFFRVYFL-CABZTGNLSA-N
XLogP3.77
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(Trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90940790
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,12-triene-3,5-diol
CID 53723456
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53774871
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53783555
2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
CID 54395278
1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]pyrrole-2,5-diol
CID 57178331
5-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2-fluorobenzonitrile
CID 90687780
(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90694266
(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
CID 90701527

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
The IUPAC name of (1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol (CID 90837201) is (1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol.
What is the SMILES notation for (1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
The canonical SMILES for (1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol is CN1C[C@@H]2CC[C@H]1c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of (1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
The InChIKey is KVVPSCWFFRVYFL-CABZTGNLSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-21-8-9-5-6-12(21)14-13(9)15(23)22(16(14)24)11-4-2-3-10(7-11)17(18,19)20/h2-4,7,9,12,23-24H,5-6,8H2,1H3/t9-,12-/m0/s1.
What are the key properties of (1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
(1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol has a molecular weight of 338.33 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol is sourced from PubChem (CID 90837201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).