1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

C20H19FN2O — CID 122679645

IUPAC1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc([18F])cc1
InChIInChI=1S/C20H19FN2O/c1-12-3-4-14-7-10-17-19(18(14)11-12)22-23(13(2)24)20(17)15-5-8-16(21)9-6-15/h3-6,8-9,11,17,20H,7,10H2,1-2H3/t17-,20-/m1/s1/i21-1
InChIKeyKSFRHQFENHYLGG-GAQHGMJKSA-N
MW321.39 g/mol
LogP4.00
Rot. Bonds1

About 1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (PubChem CID 122679645) has the molecular formula C20H19FN2O and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
PubChem CID122679645
Molecular FormulaC20H19FN2O
Molecular Weight321.39 g/mol
Exact Mass321.15
IUPAC Name1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc([18F])cc1
InChIInChI=1S/C20H19FN2O/c1-12-3-4-14-7-10-17-19(18(14)11-12)22-23(13(2)24)20(17)15-5-8-16(21)9-6-15/h3-6,8-9,11,17,20H,7,10H2,1-2H3/t17-,20-/m1/s1/i21-1
InChIKeyKSFRHQFENHYLGG-GAQHGMJKSA-N
XLogP4.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone 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

1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 122679632
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 22332037
[(2S)-1-[(3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
CID 71078823
(2S)-1-[(3R,3aR)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-hydroxypropan-1-one
CID 71078831
[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate
CID 24753841
[(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
CID 71078826
1-[(3R,3aR)-8-methoxy-3-pyridin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 24752934
methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
CID 89253762
methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
CID 3714686
(E)-4-[(3S,3aS)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 7340469
(E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 7340471
1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7118043

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The IUPAC name of 1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (CID 122679645) is 1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is CC(=O)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc([18F])cc1.
What is the InChIKey of 1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The InChIKey is KSFRHQFENHYLGG-GAQHGMJKSA-N. The full InChI is InChI=1S/C20H19FN2O/c1-12-3-4-14-7-10-17-19(18(14)11-12)22-23(13(2)24)20(17)15-5-8-16(21)9-6-15/h3-6,8-9,11,17,20H,7,10H2,1-2H3/t17-,20-/m1/s1/i21-1.
What are the key properties of 1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone has a molecular weight of 321.39 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS)-3-(4-fluorophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is sourced from PubChem (CID 122679645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).