(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol

C28H30F2N2O3 — CID 58980127

IUPAC(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol
SMILESCOCCOc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIInChI=1S/C28H30F2N2O3/c1-28-16-19-17-31-32(22-9-7-21(29)8-10-22)25(19)15-20(28)4-3-5-23(28)27(33)18-6-11-24(30)26(14-18)35-13-12-34-2/h6-11,14-15,17,23,27,33H,3-5,12-13,16H2,1-2H3/t23-,27+,28+/m1/s1
InChIKeyQNJGFSWTFWSHBW-UIUQJESISA-N
MW480.56 g/mol
LogP5.66
Rot. Bonds7

About (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol (PubChem CID 58980127) has the molecular formula C28H30F2N2O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol
PubChem CID58980127
Molecular FormulaC28H30F2N2O3
Molecular Weight480.56 g/mol
Exact Mass480.22
IUPAC Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol
SMILESCOCCOc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIInChI=1S/C28H30F2N2O3/c1-28-16-19-17-31-32(22-9-7-21(29)8-10-22)25(19)15-20(28)4-3-5-23(28)27(33)18-6-11-24(30)26(14-18)35-13-12-34-2/h6-11,14-15,17,23,27,33H,3-5,12-13,16H2,1-2H3/t23-,27+,28+/m1/s1
InChIKeyQNJGFSWTFWSHBW-UIUQJESISA-N
XLogP5.66
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol?
The IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol (CID 58980127) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol.
What is the SMILES notation for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol?
The canonical SMILES for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol is COCCOc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F.
What is the InChIKey of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol?
The InChIKey is QNJGFSWTFWSHBW-UIUQJESISA-N. The full InChI is InChI=1S/C28H30F2N2O3/c1-28-16-19-17-31-32(22-9-7-21(29)8-10-22)25(19)15-20(28)4-3-5-23(28)27(33)18-6-11-24(30)26(14-18)35-13-12-34-2/h6-11,14-15,17,23,27,33H,3-5,12-13,16H2,1-2H3/t23-,27+,28+/m1/s1.
What are the key properties of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol?
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol has a molecular weight of 480.56 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(2-methoxyethoxy)phenyl]methanol is sourced from PubChem (CID 58980127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).