(5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile

C29H26FN5O2 — CID 158043328

IUPAC(5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1noc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)CC(C#N)=C(O)[C@H](C)[C@H]3CC4)cc2)n1
InChIInChI=1S/C29H26FN5O2/c1-16-23-13-12-22-25(21-6-4-5-7-24(21)30)33-35(27(22)29(23,3)14-19(15-31)26(16)36)20-10-8-18(9-11-20)28-32-17(2)34-37-28/h4-11,16,23,36H,12-14H2,1-3H3/t16-,23-,29-/m1/s1
InChIKeyZUFWQZZEUIOGOE-IBQPZGRTSA-N
MW495.56 g/mol
LogP6.23
Rot. Bonds3

About (5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile

(5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 158043328) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is (5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID158043328
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name(5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1noc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)CC(C#N)=C(O)[C@H](C)[C@H]3CC4)cc2)n1
InChIInChI=1S/C29H26FN5O2/c1-16-23-13-12-22-25(21-6-4-5-7-24(21)30)33-35(27(22)29(23,3)14-19(15-31)26(16)36)20-10-8-18(9-11-20)28-32-17(2)34-37-28/h4-11,16,23,36H,12-14H2,1-3H3/t16-,23-,29-/m1/s1
InChIKeyZUFWQZZEUIOGOE-IBQPZGRTSA-N
XLogP6.23
TPSA100.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile 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,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (CID 158043328) is (5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is Cc1noc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)CC(C#N)=C(O)[C@H](C)[C@H]3CC4)cc2)n1.
What is the InChIKey of (5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is ZUFWQZZEUIOGOE-IBQPZGRTSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-16-23-13-12-22-25(21-6-4-5-7-24(21)30)33-35(27(22)29(23,3)14-19(15-31)26(16)36)20-10-8-18(9-11-20)28-32-17(2)34-37-28/h4-11,16,23,36H,12-14H2,1-3H3/t16-,23-,29-/m1/s1.
What are the key properties of (5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 495.56 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 158043328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).