4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile

C21H16F3N5O5S — CID 91448516

IUPAC4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12CN(c3ncc([N+](=O)[O-])s3)CC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H16F3N5O5S/c1-19-8-27(18-26-7-13(35-18)29(32)33)9-20(2,34-19)15-14(19)16(30)28(17(15)31)11-4-3-10(6-25)12(5-11)21(22,23)24/h3-5,7,30-31H,8-9H2,1-2H3
InChIKeyDIRUGOQAPDUXLH-UHFFFAOYSA-N
MW507.45 g/mol
LogP4.12
Rot. Bonds3

About 4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile

4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91448516) has the molecular formula C21H16F3N5O5S and a molecular weight of 507.45 g/mol. Its IUPAC name is 4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID91448516
Molecular FormulaC21H16F3N5O5S
Molecular Weight507.45 g/mol
Exact Mass507.08
IUPAC Name4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12CN(c3ncc([N+](=O)[O-])s3)CC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H16F3N5O5S/c1-19-8-27(18-26-7-13(35-18)29(32)33)9-20(2,34-19)15-14(19)16(30)28(17(15)31)11-4-3-10(6-25)12(5-11)21(22,23)24/h3-5,7,30-31H,8-9H2,1-2H3
InChIKeyDIRUGOQAPDUXLH-UHFFFAOYSA-N
XLogP4.12
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile 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

4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
CID 91508150
4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91933533
4-[(1S,7R)-3,5-dihydroxy-9-(6-hydroxyhexyl)-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 90934918
4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781
4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 90958949
2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91349983
(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-4,7-dimethyl-6H-4,7-epoxyisoindole-5-carboxylic acid
CID 91064358
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91479128
(4R,7S)-4,7-dimethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90883038
4-[(4R,5S,7R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91475024
4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91299667

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile (CID 91448516) is 4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile is CC12CN(c3ncc([N+](=O)[O-])s3)CC(C)(O1)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-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DIRUGOQAPDUXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O5S/c1-19-8-27(18-26-7-13(35-18)29(32)33)9-20(2,34-19)15-14(19)16(30)28(17(15)31)11-4-3-10(6-25)12(5-11)21(22,23)24/h3-5,7,30-31H,8-9H2,1-2H3.
What are the key properties of 4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 507.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dihydroxy-1,7-dimethyl-9-(5-nitro-1,3-thiazol-2-yl)-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91448516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).