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

C16H15F3N2O2 — CID 91467634

IUPAC(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@H]1CC[C@@H]2CN1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)9-2-1-3-10(6-9)21-14(22)12-8-4-5-11(20-7-8)13(12)15(21)23/h1-3,6,8,11,20,22-23H,4-5,7H2/t8-,11-/m1/s1
InChIKeyTVJNQJDTUWHSIB-LDYMZIIASA-N
MW324.30 g/mol
LogP3.43
Rot. Bonds1

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

(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol (PubChem CID 91467634) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
PubChem CID91467634
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@H]1CC[C@@H]2CN1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)9-2-1-3-10(6-9)21-14(22)12-8-4-5-11(20-7-8)13(12)15(21)23/h1-3,6,8,11,20,22-23H,4-5,7H2/t8-,11-/m1/s1
InChIKeyTVJNQJDTUWHSIB-LDYMZIIASA-N
XLogP3.43
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
The IUPAC name of (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol (CID 91467634) is (1S,7R)-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 (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1-c1cccc(C(F)(F)F)c1)[C@H]1CC[C@@H]2CN1.
What is the InChIKey of (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
The InChIKey is TVJNQJDTUWHSIB-LDYMZIIASA-N. The full InChI is InChI=1S/C16H15F3N2O2/c17-16(18,19)9-2-1-3-10(6-9)21-14(22)12-8-4-5-11(20-7-8)13(12)15(21)23/h1-3,6,8,11,20,22-23H,4-5,7H2/t8-,11-/m1/s1.
What are the key properties of (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol?
(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol has a molecular weight of 324.30 g/mol, XLogP of 3.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-[3-(trifluoromethyl)phenyl]-4,8-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol is sourced from PubChem (CID 91467634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).