(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C25H20FN3O — CID 166746515

IUPAC(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCC12C=C(C#N)C(=O)C[C@H]1CCc1c(-c3ccccc3)nn(-c3ccc(F)cc3)c12
InChIInChI=1S/C25H20FN3O/c1-25-14-17(15-27)22(30)13-18(25)7-12-21-23(16-5-3-2-4-6-16)28-29(24(21)25)20-10-8-19(26)9-11-20/h2-6,8-11,14,18H,7,12-13H2,1H3/t18-,25?/m1/s1
InChIKeyMVVOYMSKIWJYGF-YDONVPIESA-N
MW397.45 g/mol
LogP4.92
Rot. Bonds2

About (5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 166746515) has the molecular formula C25H20FN3O and a molecular weight of 397.45 g/mol. Its IUPAC name is (5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID166746515
Molecular FormulaC25H20FN3O
Molecular Weight397.45 g/mol
Exact Mass397.16
IUPAC Name(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCC12C=C(C#N)C(=O)C[C@H]1CCc1c(-c3ccccc3)nn(-c3ccc(F)cc3)c12
InChIInChI=1S/C25H20FN3O/c1-25-14-17(15-27)22(30)13-18(25)7-12-21-23(16-5-3-2-4-6-16)28-29(24(21)25)20-10-8-19(26)9-11-20/h2-6,8-11,14,18H,7,12-13H2,1H3/t18-,25?/m1/s1
InChIKeyMVVOYMSKIWJYGF-YDONVPIESA-N
XLogP4.92
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 166746515) is (5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is CC12C=C(C#N)C(=O)C[C@H]1CCc1c(-c3ccccc3)nn(-c3ccc(F)cc3)c12.
What is the InChIKey of (5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is MVVOYMSKIWJYGF-YDONVPIESA-N. The full InChI is InChI=1S/C25H20FN3O/c1-25-14-17(15-27)22(30)13-18(25)7-12-21-23(16-5-3-2-4-6-16)28-29(24(21)25)20-10-8-19(26)9-11-20/h2-6,8-11,14,18H,7,12-13H2,1H3/t18-,25?/m1/s1.
What are the key properties of (5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 397.45 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 166746515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).