(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol

C17H20F3N3O — CID 88858943

IUPAC(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cn(CC(F)(F)F)nc3[C@@]2(C)C1
InChIInChI=1S/C17H20F3N3O/c1-15(2)12-6-5-10-8-23(9-17(18,19)20)22-13(10)16(12,3)7-11(21-4)14(15)24/h8,12,24H,5-7,9H2,1-3H3/t12-,16-/m0/s1
InChIKeyWEBQQTIZQYKJRZ-LRDDRELGSA-N
MW339.36 g/mol
LogP4.38
Rot. Bonds1

About (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol

(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol (PubChem CID 88858943) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol.

Molecular Properties

Compound Name(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol
PubChem CID88858943
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cn(CC(F)(F)F)nc3[C@@]2(C)C1
InChIInChI=1S/C17H20F3N3O/c1-15(2)12-6-5-10-8-23(9-17(18,19)20)22-13(10)16(12,3)7-11(21-4)14(15)24/h8,12,24H,5-7,9H2,1-3H3/t12-,16-/m0/s1
InChIKeyWEBQQTIZQYKJRZ-LRDDRELGSA-N
XLogP4.38
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol?
The IUPAC name of (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol (CID 88858943) is (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol.
What is the SMILES notation for (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol?
The canonical SMILES for (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol is [C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cn(CC(F)(F)F)nc3[C@@]2(C)C1.
What is the InChIKey of (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol?
The InChIKey is WEBQQTIZQYKJRZ-LRDDRELGSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-15(2)12-6-5-10-8-23(9-17(18,19)20)22-13(10)16(12,3)7-11(21-4)14(15)24/h8,12,24H,5-7,9H2,1-3H3/t12-,16-/m0/s1.
What are the key properties of (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol?
(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol has a molecular weight of 339.36 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol is sourced from PubChem (CID 88858943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).