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

C23H29FN2O — CID 11474124

IUPAC(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C23H29FN2O/c1-22(2,3)21(27)19-7-5-6-16-12-20-15(13-23(16,19)4)14-25-26(20)18-10-8-17(24)9-11-18/h8-12,14,19,21,27H,5-7,13H2,1-4H3/t19-,21-,23+/m1/s1
InChIKeyXAMZHALVIXXTIZ-LSWJPFSZSA-N
MW368.50 g/mol
LogP5.16
Rot. Bonds2

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

(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol (PubChem CID 11474124) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is (1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol
PubChem CID11474124
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C23H29FN2O/c1-22(2,3)21(27)19-7-5-6-16-12-20-15(13-23(16,19)4)14-25-26(20)18-10-8-17(24)9-11-18/h8-12,14,19,21,27H,5-7,13H2,1-4H3/t19-,21-,23+/m1/s1
InChIKeyXAMZHALVIXXTIZ-LSWJPFSZSA-N
XLogP5.16
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of (1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol (CID 11474124) is (1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for (1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol is CC(C)(C)[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of (1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is XAMZHALVIXXTIZ-LSWJPFSZSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-22(2,3)21(27)19-7-5-6-16-12-20-15(13-23(16,19)4)14-25-26(20)18-10-8-17(24)9-11-18/h8-12,14,19,21,27H,5-7,13H2,1-4H3/t19-,21-,23+/m1/s1.
What are the key properties of (1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol?
(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 368.50 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 11474124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).