1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone

C26H25FN2O — CID 58980139

IUPAC1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)Cc1ccccc1
InChIInChI=1S/C26H25FN2O/c1-26-16-19-17-28-29(22-12-10-21(27)11-13-22)24(19)15-20(26)8-5-9-23(26)25(30)14-18-6-3-2-4-7-18/h2-4,6-7,10-13,15,17,23H,5,8-9,14,16H2,1H3/t23-,26+/m1/s1
InChIKeyCAFIKTJRLKNMSB-BVAGGSTKSA-N
MW400.50 g/mol
LogP5.57
Rot. Bonds4

About 1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone

1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone (PubChem CID 58980139) has the molecular formula C26H25FN2O and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone
PubChem CID58980139
Molecular FormulaC26H25FN2O
Molecular Weight400.50 g/mol
Exact Mass400.20
IUPAC Name1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)Cc1ccccc1
InChIInChI=1S/C26H25FN2O/c1-26-16-19-17-28-29(22-12-10-21(27)11-13-22)24(19)15-20(26)8-5-9-23(26)25(30)14-18-6-3-2-4-7-18/h2-4,6-7,10-13,15,17,23H,5,8-9,14,16H2,1H3/t23-,26+/m1/s1
InChIKeyCAFIKTJRLKNMSB-BVAGGSTKSA-N
XLogP5.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone?
The IUPAC name of 1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone (CID 58980139) is 1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone?
The canonical SMILES for 1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)Cc1ccccc1.
What is the InChIKey of 1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone?
The InChIKey is CAFIKTJRLKNMSB-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H25FN2O/c1-26-16-19-17-28-29(22-12-10-21(27)11-13-22)24(19)15-20(26)8-5-9-23(26)25(30)14-18-6-3-2-4-7-18/h2-4,6-7,10-13,15,17,23H,5,8-9,14,16H2,1H3/t23-,26+/m1/s1.
What are the key properties of 1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone?
1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone has a molecular weight of 400.50 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanone is sourced from PubChem (CID 58980139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).