4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile

C25H20FN3O — CID 91239857

IUPAC4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile
SMILESCc1cc([C@@]23CCC4CC(=O)C=CC4C2=NN=C3c2ccc(F)cc2)ccc1C#N
InChIInChI=1S/C25H20FN3O/c1-15-12-19(5-2-18(15)14-27)25-11-10-17-13-21(30)8-9-22(17)24(25)29-28-23(25)16-3-6-20(26)7-4-16/h2-9,12,17,22H,10-11,13H2,1H3/t17?,22?,25-/m1/s1
InChIKeyPVTJLIYIVDWMHS-DGOOTMLLSA-N
MW397.45 g/mol
LogP4.66
Rot. Bonds2

About 4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile

4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile (PubChem CID 91239857) has the molecular formula C25H20FN3O and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile
PubChem CID91239857
Molecular FormulaC25H20FN3O
Molecular Weight397.45 g/mol
Exact Mass397.16
IUPAC Name4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile
SMILESCc1cc([C@@]23CCC4CC(=O)C=CC4C2=NN=C3c2ccc(F)cc2)ccc1C#N
InChIInChI=1S/C25H20FN3O/c1-15-12-19(5-2-18(15)14-27)25-11-10-17-13-21(30)8-9-22(17)24(25)29-28-23(25)16-3-6-20(26)7-4-16/h2-9,12,17,22H,10-11,13H2,1H3/t17?,22?,25-/m1/s1
InChIKeyPVTJLIYIVDWMHS-DGOOTMLLSA-N
XLogP4.66
TPSA65.58 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 ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-1-(4-fluorophenyl)-8-imino-6-methyl-11-methylidene-7-oxo-9,10-dihydrobenzo[9]annulene-3-carbonitrile
CID 126661729
2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide
CID 145010275
2-[5-[5-(3-Fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile
CID 143621180
[6-(3-cyanophenyl)-1'-(2-methylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide
CID 90773999
4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91227560
2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one
CID 142982042
ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one
CID 142982044
Ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate
CID 143621179
[6-(3-cyanophenyl)-1'-(2-ethylpentanoyl)spiro[3H-indene-2,4'-cyclohexene]-1-ylidene]cyanamide
CID 144054053
4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen
CID 145019857
3,3-diethyl-7-[5-(2-methylphenyl)-4H-pyrazol-3-yl]-2,4-dihydronaphthalen-1-one
CID 168097594
2-Tert-butyl-5-oxo-2',3'-diphenylspiro[cyclohexa-1,3-diene-6,1'-indene]-5'-carbonitrile
CID 101912775

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile (CID 91239857) is 4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile is Cc1cc([C@@]23CCC4CC(=O)C=CC4C2=NN=C3c2ccc(F)cc2)ccc1C#N.
What is the InChIKey of 4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile?
The InChIKey is PVTJLIYIVDWMHS-DGOOTMLLSA-N. The full InChI is InChI=1S/C25H20FN3O/c1-15-12-19(5-2-18(15)14-27)25-11-10-17-13-21(30)8-9-22(17)24(25)29-28-23(25)16-3-6-20(26)7-4-16/h2-9,12,17,22H,10-11,13H2,1H3/t17?,22?,25-/m1/s1.
What are the key properties of 4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile?
4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile has a molecular weight of 397.45 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile is sourced from PubChem (CID 91239857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).