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

C27H28F2N2O2S — CID 58980161

IUPAC(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(methylsulfanylmethoxy)phenyl]methanol
SMILESCSCOc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIInChI=1S/C27H28F2N2O2S/c1-27-14-18-15-30-31(21-9-7-20(28)8-10-21)24(18)13-19(27)4-3-5-22(27)26(32)17-6-11-23(29)25(12-17)33-16-34-2/h6-13,15,22,26,32H,3-5,14,16H2,1-2H3/t22-,26+,27+/m1/s1
InChIKeyCCOCIOWIFLHTME-ICTDUYRTSA-N
MW482.60 g/mol
LogP6.33
Rot. Bonds6

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

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(methylsulfanylmethoxy)phenyl]methanol (PubChem CID 58980161) has the molecular formula C27H28F2N2O2S and a molecular weight of 482.60 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-(methylsulfanylmethoxy)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-(methylsulfanylmethoxy)phenyl]methanol
PubChem CID58980161
Molecular FormulaC27H28F2N2O2S
Molecular Weight482.60 g/mol
Exact Mass482.18
IUPAC Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(methylsulfanylmethoxy)phenyl]methanol
SMILESCSCOc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIInChI=1S/C27H28F2N2O2S/c1-27-14-18-15-30-31(21-9-7-20(28)8-10-21)24(18)13-19(27)4-3-5-22(27)26(32)17-6-11-23(29)25(12-17)33-16-34-2/h6-13,15,22,26,32H,3-5,14,16H2,1-2H3/t22-,26+,27+/m1/s1
InChIKeyCCOCIOWIFLHTME-ICTDUYRTSA-N
XLogP6.33
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-(methylsulfanylmethoxy)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-(methylsulfanylmethoxy)phenyl]methanol (CID 58980161) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(methylsulfanylmethoxy)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-(methylsulfanylmethoxy)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-(methylsulfanylmethoxy)phenyl]methanol is CSCOc1cc([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-(methylsulfanylmethoxy)phenyl]methanol?
The InChIKey is CCOCIOWIFLHTME-ICTDUYRTSA-N. The full InChI is InChI=1S/C27H28F2N2O2S/c1-27-14-18-15-30-31(21-9-7-20(28)8-10-21)24(18)13-19(27)4-3-5-22(27)26(32)17-6-11-23(29)25(12-17)33-16-34-2/h6-13,15,22,26,32H,3-5,14,16H2,1-2H3/t22-,26+,27+/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-(methylsulfanylmethoxy)phenyl]methanol?
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[4-fluoro-3-(methylsulfanylmethoxy)phenyl]methanol has a molecular weight of 482.60 g/mol, XLogP of 6.33, 6 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-(methylsulfanylmethoxy)phenyl]methanol is sourced from PubChem (CID 58980161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).