4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile

C48H36F2N6O2 — CID 162123267

IUPAC4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile
SMILESN#Cc1ccc(N2N=C3c4ccc(O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1.N#Cc1ccc(N2N=C3c4ccc(O)cc4CC[C@H]3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/2C24H18FN3O/c2*25-18-6-3-16(4-7-18)24-22-11-5-17-13-20(29)10-12-21(17)23(22)27-28(24)19-8-1-15(14-26)2-9-19/h2*1-4,6-10,12-13,22,24,29H,5,11H2/t22-,24+;22-,24-/m10/s1
InChIKeyZHRPCFFGYIKIRI-MLQXZBPGSA-N
MW766.85 g/mol
LogP9.86
Rot. Bonds4

About 4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile

4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile (PubChem CID 162123267) has the molecular formula C48H36F2N6O2 and a molecular weight of 766.85 g/mol. Its IUPAC name is 4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile
PubChem CID162123267
Molecular FormulaC48H36F2N6O2
Molecular Weight766.85 g/mol
Exact Mass766.29
IUPAC Name4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile
SMILESN#Cc1ccc(N2N=C3c4ccc(O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1.N#Cc1ccc(N2N=C3c4ccc(O)cc4CC[C@H]3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/2C24H18FN3O/c2*25-18-6-3-16(4-7-18)24-22-11-5-17-13-20(29)10-12-21(17)23(22)27-28(24)19-8-1-15(14-26)2-9-19/h2*1-4,6-10,12-13,22,24,29H,5,11H2/t22-,24+;22-,24-/m10/s1
InChIKeyZHRPCFFGYIKIRI-MLQXZBPGSA-N
XLogP9.86
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

Analyze 4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile with MolForge

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Related Compounds

(3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 59429362
4-[(3R)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 162584627
(3S,3aS)-2-[3-chloro-4-(methylamino)phenyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-ol
CID 143664531
4-(4-cyano-3-methylphenyl)-5-(4-fluorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,11,13-tetraene-12-carboxylic acid
CID 143664514
5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid
CID 59429417
6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid
CID 68800735
2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
CID 70302005
methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
CID 3714686
(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
CID 59429397
(E)-4-[(3S,3aS)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 7340469
(E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 7340471
(3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 7155020

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile?
The IUPAC name of 4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile (CID 162123267) is 4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile?
The canonical SMILES for 4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile is N#Cc1ccc(N2N=C3c4ccc(O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1.N#Cc1ccc(N2N=C3c4ccc(O)cc4CC[C@H]3[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile?
The InChIKey is ZHRPCFFGYIKIRI-MLQXZBPGSA-N. The full InChI is InChI=1S/2C24H18FN3O/c2*25-18-6-3-16(4-7-18)24-22-11-5-17-13-20(29)10-12-21(17)23(22)27-28(24)19-8-1-15(14-26)2-9-19/h2*1-4,6-10,12-13,22,24,29H,5,11H2/t22-,24+;22-,24-/m10/s1.
What are the key properties of 4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile?
4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile has a molecular weight of 766.85 g/mol, XLogP of 9.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile is sourced from PubChem (CID 162123267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).