(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

C62H80F2N4O4Si — CID 159453543

About (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

(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 (PubChem CID 159453543) has the molecular formula C62H80F2N4O4Si and a molecular weight of 1011.43 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]-[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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159453543
• Molecular Formula: C62H80F2N4O4Si
• Molecular Weight: 1011.43 g/mol
• Exact Mass: 1010.59
• IUPAC Name: (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
• SMILES: C.CC(C)[Si](OCc1cccc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1)(C(C)C)C(C)C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccc(CO)c1.[H][H]
• InChI: InChI=1S/C35H47FN2O2Si.C26H27FN2O2.CH4.H2/c1-23(2)41(24(3)4,25(5)6)40-22-26-10-8-11-27(18-26)34(39)32-13-9-12-29-19-33-28(20-35(29,32)7)21-37-38(33)31-16-14-30(36)15-17-31;1-26-14-19-15-28-29(22-10-8-21(27)9-11-22)24(19)13-20(26)6-3-7-23(26)25(31)18-5-2-4-17(12-18)16-30;;/h8,10-11,14-19,21,23-25,32,34,39H,9,12-13,20,22H2,1-7H3;2,4-5,8-13,15,23,25,30-31H,3,6-7,14,16H2,1H3;1H4;1H/t32-,34+,35+;23-,25+,26+;;/m11../s1
• InChIKey: LTRIQKPUBQGGNN-CZQOWRPBSA-N
• XLogP: 15.05
• TPSA: 105.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.43
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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]-[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?

The IUPAC name of (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) is (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.

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]-[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?

The canonical SMILES for (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 is C.CC(C)[Si](OCc1cccc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1)(C(C)C)C(C)C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccc(CO)c1.[H][H].

What is the InChIKey of (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?

The InChIKey is LTRIQKPUBQGGNN-CZQOWRPBSA-N. The full InChI is InChI=1S/C35H47FN2O2Si.C26H27FN2O2.CH4.H2/c1-23(2)41(24(3)4,25(5)6)40-22-26-10-8-11-27(18-26)34(39)32-13-9-12-29-19-33-28(20-35(29,32)7)21-37-38(33)31-16-14-30(36)15-17-31;1-26-14-19-15-28-29(22-10-8-21(27)9-11-22)24(19)13-20(26)6-3-7-23(26)25(31)18-5-2-4-17(12-18)16-30;;/h8,10-11,14-19,21,23-25,32,34,39H,9,12-13,20,22H2,1-7H3;2,4-5,8-13,15,23,25,30-31H,3,6-7,14,16H2,1H3;1H4;1H/t32-,34+,35+;23-,25+,26+;;/m11../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]-[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?

(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 has a molecular weight of 1011.43 g/mol, XLogP of 15.05, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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]-[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 is sourced from PubChem (CID 159453543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).