4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile

C18H16F3N3O2 — CID 91328267

IUPAC4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC12CCC(C)(N1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H16F3N3O2/c1-16-5-6-17(2,23-16)13-12(16)14(25)24(15(13)26)10-4-3-9(8-22)11(7-10)18(19,20)21/h3-4,7,23,25-26H,5-6H2,1-2H3
InChIKeyVZTLOUOLRNQJJL-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.61
Rot. Bonds1

About 4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile

4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 91328267) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID91328267
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC12CCC(C)(N1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H16F3N3O2/c1-16-5-6-17(2,23-16)13-12(16)14(25)24(15(13)26)10-4-3-9(8-22)11(7-10)18(19,20)21/h3-4,7,23,25-26H,5-6H2,1-2H3
InChIKeyVZTLOUOLRNQJJL-UHFFFAOYSA-N
XLogP3.61
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile (CID 91328267) is 4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile is CC12CCC(C)(N1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is VZTLOUOLRNQJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-16-5-6-17(2,23-16)13-12(16)14(25)24(15(13)26)10-4-3-9(8-22)11(7-10)18(19,20)21/h3-4,7,23,25-26H,5-6H2,1-2H3.
What are the key properties of 4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?
4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 363.34 g/mol, XLogP of 3.61, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydroxy-1,7-dimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91328267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).