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

C29H26FN5O2 — CID 166752680

IUPAC(5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1nc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)C=C(C#N)C(O)[C@H](C)[C@H]3CC4)cc2)no1
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)37-34-28/h4-11,14,16,23,26,36H,12-13H2,1-3H3/t16-,23-,26?,29-/m1/s1
InChIKeyLDAKYCWQISHGCY-CXZIIOKFSA-N
MW495.56 g/mol
LogP5.32
Rot. Bonds3

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

(5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 166752680) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID166752680
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name(5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1nc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)C=C(C#N)C(O)[C@H](C)[C@H]3CC4)cc2)no1
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)37-34-28/h4-11,14,16,23,26,36H,12-13H2,1-3H3/t16-,23-,26?,29-/m1/s1
InChIKeyLDAKYCWQISHGCY-CXZIIOKFSA-N
XLogP5.32
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 ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile (CID 166752680) is (5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is Cc1nc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)C=C(C#N)C(O)[C@H](C)[C@H]3CC4)cc2)no1.
What is the InChIKey of (5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is LDAKYCWQISHGCY-CXZIIOKFSA-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)37-34-28/h4-11,14,16,23,26,36H,12-13H2,1-3H3/t16-,23-,26?,29-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 495.56 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5,5a,6,7-tetrahydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 166752680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).