3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C22H22FN3O — CID 76533635

IUPAC3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCn1nc2c(c1-c1cccc(F)c1)CCC1C(C)(C)C(=O)C(C#N)=CC21C
InChIInChI=1S/C22H22FN3O/c1-21(2)17-9-8-16-18(13-6-5-7-15(23)10-13)26(4)25-19(16)22(17,3)11-14(12-24)20(21)27/h5-7,10-11,17H,8-9H2,1-4H3
InChIKeyMZTTVTRFAFXWKW-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.11
Rot. Bonds1

About 3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 76533635) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID76533635
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCn1nc2c(c1-c1cccc(F)c1)CCC1C(C)(C)C(=O)C(C#N)=CC21C
InChIInChI=1S/C22H22FN3O/c1-21(2)17-9-8-16-18(13-6-5-7-15(23)10-13)26(4)25-19(16)22(17,3)11-14(12-24)20(21)27/h5-7,10-11,17H,8-9H2,1-4H3
InChIKeyMZTTVTRFAFXWKW-UHFFFAOYSA-N
XLogP4.11
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of 3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 76533635) is 3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for 3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for 3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is Cn1nc2c(c1-c1cccc(F)c1)CCC1C(C)(C)C(=O)C(C#N)=CC21C.
What is the InChIKey of 3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is MZTTVTRFAFXWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-21(2)17-9-8-16-18(13-6-5-7-15(23)10-13)26(4)25-19(16)22(17,3)11-14(12-24)20(21)27/h5-7,10-11,17H,8-9H2,1-4H3.
What are the key properties of 3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 363.44 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 76533635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).