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

C26H27FN2O — CID 11741840

IUPAC(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccccc1
InChIInChI=1S/C26H27FN2O/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/h2-4,6-7,10-13,15,17,23,25,30H,5,8-9,14,16H2,1H3/t23-,25+,26+/m1/s1
InChIKeySRRJVOMFCQWCTJ-AFESJLNVSA-N
MW402.51 g/mol
LogP5.36
Rot. Bonds4

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

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol (PubChem CID 11741840) has the molecular formula C26H27FN2O and a molecular weight of 402.51 g/mol. Its IUPAC name is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol.

Molecular Properties

Compound Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol
PubChem CID11741840
Molecular FormulaC26H27FN2O
Molecular Weight402.51 g/mol
Exact Mass402.21
IUPAC Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccccc1
InChIInChI=1S/C26H27FN2O/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/h2-4,6-7,10-13,15,17,23,25,30H,5,8-9,14,16H2,1H3/t23-,25+,26+/m1/s1
InChIKeySRRJVOMFCQWCTJ-AFESJLNVSA-N
XLogP5.36
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol?
The IUPAC name of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol (CID 11741840) is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol.
What is the SMILES notation for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol?
The canonical SMILES for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccccc1.
What is the InChIKey of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol?
The InChIKey is SRRJVOMFCQWCTJ-AFESJLNVSA-N. The full InChI is InChI=1S/C26H27FN2O/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/h2-4,6-7,10-13,15,17,23,25,30H,5,8-9,14,16H2,1H3/t23-,25+,26+/m1/s1.
What are the key properties of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol?
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol has a molecular weight of 402.51 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-phenylethanol is sourced from PubChem (CID 11741840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).