(9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile

C21H18FN3O — CID 57386183

IUPAC(9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile
SMILESCC1=C2CCc3c(nn(C)c3-c3cccc(F)c3)[C@@]2(C)C=C(C#N)C1=O
InChIInChI=1S/C21H18FN3O/c1-12-17-8-7-16-18(13-5-4-6-15(22)9-13)25(3)24-20(16)21(17,2)10-14(11-23)19(12)26/h4-6,9-10H,7-8H2,1-3H3/t21-/m0/s1
InChIKeyRBJNAUQGQWAGII-NRFANRHFSA-N
MW347.39 g/mol
LogP3.78
Rot. Bonds1

About (9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile

(9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile (PubChem CID 57386183) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is (9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile
PubChem CID57386183
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name(9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile
SMILESCC1=C2CCc3c(nn(C)c3-c3cccc(F)c3)[C@@]2(C)C=C(C#N)C1=O
InChIInChI=1S/C21H18FN3O/c1-12-17-8-7-16-18(13-5-4-6-15(22)9-13)25(3)24-20(16)21(17,2)10-14(11-23)19(12)26/h4-6,9-10H,7-8H2,1-3H3/t21-/m0/s1
InChIKeyRBJNAUQGQWAGII-NRFANRHFSA-N
XLogP3.78
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile (CID 57386183) is (9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile is CC1=C2CCc3c(nn(C)c3-c3cccc(F)c3)[C@@]2(C)C=C(C#N)C1=O.
What is the InChIKey of (9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is RBJNAUQGQWAGII-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-12-17-8-7-16-18(13-5-4-6-15(22)9-13)25(3)24-20(16)21(17,2)10-14(11-23)19(12)26/h4-6,9-10H,7-8H2,1-3H3/t21-/m0/s1.
What are the key properties of (9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile?
(9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 347.39 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-3-(3-fluorophenyl)-2,6,9a-trimethyl-7-oxo-4,5-dihydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 57386183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).