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

C21H25FN2O — CID 11244720

IUPAC2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C21H25FN2O/c1-20(2,25)19-6-4-5-15-11-18-14(12-21(15,19)3)13-23-24(18)17-9-7-16(22)8-10-17/h7-11,13,19,25H,4-6,12H2,1-3H3/t19-,21+/m1/s1
InChIKeyGHBCSFBTMZBWKU-CTNGQTDRSA-N
MW340.44 g/mol
LogP4.53
Rot. Bonds2

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

2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol (PubChem CID 11244720) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol
PubChem CID11244720
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol
SMILESCC(C)(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C21H25FN2O/c1-20(2,25)19-6-4-5-15-11-18-14(12-21(15,19)3)13-23-24(18)17-9-7-16(22)8-10-17/h7-11,13,19,25H,4-6,12H2,1-3H3/t19-,21+/m1/s1
InChIKeyGHBCSFBTMZBWKU-CTNGQTDRSA-N
XLogP4.53
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol?
The IUPAC name of 2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol (CID 11244720) is 2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol is CC(C)(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of 2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol?
The InChIKey is GHBCSFBTMZBWKU-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-20(2,25)19-6-4-5-15-11-18-14(12-21(15,19)3)13-23-24(18)17-9-7-16(22)8-10-17/h7-11,13,19,25H,4-6,12H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of 2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol?
2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol has a molecular weight of 340.44 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]propan-2-ol is sourced from PubChem (CID 11244720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).