methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate

C27H23FN2O3 — CID 59479941

IUPACmethyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate
SMILESCOC(=O)c1ccccc1C#C[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C27H23FN2O3/c1-26-16-19-17-29-30(22-9-7-21(28)8-10-22)24(19)15-20(26)12-14-27(26,32)13-11-18-5-3-4-6-23(18)25(31)33-2/h3-10,15,17,32H,12,14,16H2,1-2H3/t26-,27-/m0/s1
InChIKeyRIGYKYJKVMBRLC-SVBPBHIXSA-N
MW442.49 g/mol
LogP4.32
Rot. Bonds2

About methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate

methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate (PubChem CID 59479941) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate
PubChem CID59479941
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Namemethyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate
SMILESCOC(=O)c1ccccc1C#C[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C27H23FN2O3/c1-26-16-19-17-29-30(22-9-7-21(28)8-10-22)24(19)15-20(26)12-14-27(26,32)13-11-18-5-3-4-6-23(18)25(31)33-2/h3-10,15,17,32H,12,14,16H2,1-2H3/t26-,27-/m0/s1
InChIKeyRIGYKYJKVMBRLC-SVBPBHIXSA-N
XLogP4.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate?
The IUPAC name of methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate (CID 59479941) is methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate.
What is the SMILES notation for methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate?
The canonical SMILES for methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate is COC(=O)c1ccccc1C#C[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate?
The InChIKey is RIGYKYJKVMBRLC-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-26-16-19-17-29-30(22-9-7-21(28)8-10-22)24(19)15-20(26)12-14-27(26,32)13-11-18-5-3-4-6-23(18)25(31)33-2/h3-10,15,17,32H,12,14,16H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate?
methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate has a molecular weight of 442.49 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate is sourced from PubChem (CID 59479941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).