[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane

C30H31FN2OS — CID 159909301

IUPAC[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane
SMILESC.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)(c1ccccc1)c1ccsc1
InChIInChI=1S/C29H27FN2OS.CH4/c1-28-17-20-18-31-32(25-12-10-24(30)11-13-25)26(20)16-22(28)8-5-9-27(28)29(33,23-14-15-34-19-23)21-6-3-2-4-7-21;/h2-4,6-7,10-16,18-19,27,33H,5,8-9,17H2,1H3;1H4/t27-,28-,29?;/m0./s1
InChIKeyNWZBPSNGCGVQNV-UCEJELCRSA-N
MW486.66 g/mol
LogP7.39
Rot. Bonds4

About [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane

[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane (PubChem CID 159909301) has the molecular formula C30H31FN2OS and a molecular weight of 486.66 g/mol. Its IUPAC name is [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane.

Molecular Properties

Compound Name[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane
PubChem CID159909301
Molecular FormulaC30H31FN2OS
Molecular Weight486.66 g/mol
Exact Mass486.21
IUPAC Name[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane
SMILESC.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)(c1ccccc1)c1ccsc1
InChIInChI=1S/C29H27FN2OS.CH4/c1-28-17-20-18-31-32(25-12-10-24(30)11-13-25)26(20)16-22(28)8-5-9-27(28)29(33,23-14-15-34-19-23)21-6-3-2-4-7-21;/h2-4,6-7,10-16,18-19,27,33H,5,8-9,17H2,1H3;1H4/t27-,28-,29?;/m0./s1
InChIKeyNWZBPSNGCGVQNV-UCEJELCRSA-N
XLogP7.39
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane?
The IUPAC name of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane (CID 159909301) is [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane.
What is the SMILES notation for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane?
The canonical SMILES for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane is C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)(c1ccccc1)c1ccsc1.
What is the InChIKey of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane?
The InChIKey is NWZBPSNGCGVQNV-UCEJELCRSA-N. The full InChI is InChI=1S/C29H27FN2OS.CH4/c1-28-17-20-18-31-32(25-12-10-24(30)11-13-25)26(20)16-22(28)8-5-9-27(28)29(33,23-14-15-34-19-23)21-6-3-2-4-7-21;/h2-4,6-7,10-16,18-19,27,33H,5,8-9,17H2,1H3;1H4/t27-,28-,29?;/m0./s1.
What are the key properties of [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane?
[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane has a molecular weight of 486.66 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-phenyl-thiophen-3-ylmethanol;methane is sourced from PubChem (CID 159909301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).