(2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane

C57H67F2N4O3PS2 — CID 158247043

IUPAC(2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane
SMILESC.C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C(=O)c1ccccc1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C1(c2ccccc2)SCCCS1.P
InChIInChI=1S/C29H31FN2OS2.C26H25FN2O2.2CH4.H3P/c1-28-18-20-19-31-32(24-13-11-23(30)12-14-24)26(20)17-22(28)9-5-10-25(28)27(33)29(34-15-6-16-35-29)21-7-3-2-4-8-21;1-26-15-18-16-28-29(21-12-10-20(27)11-13-21)23(18)14-19(26)8-5-9-22(26)25(31)24(30)17-6-3-2-4-7-17;;;/h2-4,7-8,11-14,17,19,25,27,33H,5-6,9-10,15-16,18H2,1H3;2-4,6-7,10-14,16,22,25,31H,5,8-9,15H2,1H3;2*1H4;1H3/t25-,27-,28+;22-,25-,26+;;;/m11.../s1
InChIKeyGGGARXYJBUBVJL-AUFILNBESA-N
MW989.29 g/mol
LogP13.17
Rot. Bonds8

About (2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane

(2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane (PubChem CID 158247043) has the molecular formula C57H67F2N4O3PS2 and a molecular weight of 989.29 g/mol. Its IUPAC name is (2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane.

Molecular Properties

Compound Name(2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane
PubChem CID158247043
Molecular FormulaC57H67F2N4O3PS2
Molecular Weight989.29 g/mol
Exact Mass988.44
IUPAC Name(2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane
SMILESC.C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C(=O)c1ccccc1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C1(c2ccccc2)SCCCS1.P
InChIInChI=1S/C29H31FN2OS2.C26H25FN2O2.2CH4.H3P/c1-28-18-20-19-31-32(24-13-11-23(30)12-14-24)26(20)17-22(28)9-5-10-25(28)27(33)29(34-15-6-16-35-29)21-7-3-2-4-8-21;1-26-15-18-16-28-29(21-12-10-20(27)11-13-21)23(18)14-19(26)8-5-9-22(26)25(31)24(30)17-6-3-2-4-7-17;;;/h2-4,7-8,11-14,17,19,25,27,33H,5-6,9-10,15-16,18H2,1H3;2-4,6-7,10-14,16,22,25,31H,5,8-9,15H2,1H3;2*1H4;1H3/t25-,27-,28+;22-,25-,26+;;;/m11.../s1
InChIKeyGGGARXYJBUBVJL-AUFILNBESA-N
XLogP13.17
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.29
LogP ≤ 513.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane with MolForge

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Related Compounds

(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile
CID 164619729
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-(hydroxymethyl)phenyl]methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-[3-[tri(propan-2-yl)silyloxymethyl]phenyl]methanol;methane;molecular hydrogen
CID 159453543
[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate
CID 142958371
5-[[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-hydroxymethyl]-2-fluorophenol
CID 142819625
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-thiophen-3-ylmethanol
CID 10317646
(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate
CID 160814098
(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine
CID 160688348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane?
The IUPAC name of (2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane (CID 158247043) is (2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane.
What is the SMILES notation for (2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane?
The canonical SMILES for (2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane is C.C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C(=O)c1ccccc1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)C1(c2ccccc2)SCCCS1.P.
What is the InChIKey of (2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane?
The InChIKey is GGGARXYJBUBVJL-AUFILNBESA-N. The full InChI is InChI=1S/C29H31FN2OS2.C26H25FN2O2.2CH4.H3P/c1-28-18-20-19-31-32(24-13-11-23(30)12-14-24)26(20)17-22(28)9-5-10-25(28)27(33)29(34-15-6-16-35-29)21-7-3-2-4-8-21;1-26-15-18-16-28-29(21-12-10-20(27)11-13-21)23(18)14-19(26)8-5-9-22(26)25(31)24(30)17-6-3-2-4-7-17;;;/h2-4,7-8,11-14,17,19,25,27,33H,5-6,9-10,15-16,18H2,1H3;2-4,6-7,10-14,16,22,25,31H,5,8-9,15H2,1H3;2*1H4;1H3/t25-,27-,28+;22-,25-,26+;;;/m11.../s1.
What are the key properties of (2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane?
(2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane has a molecular weight of 989.29 g/mol, XLogP of 13.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-hydroxy-1-phenylethanone;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(2-phenyl-1,3-dithian-2-yl)methanol;methane;phosphane is sourced from PubChem (CID 158247043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).