[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol

C21H23FN2O — CID 67475182

IUPAC[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol
SMILESC=CC[C@]1(CO)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C21H23FN2O/c1-3-9-21(14-25)10-8-16-11-19-15(12-20(16,21)2)13-23-24(19)18-6-4-17(22)5-7-18/h3-7,11,13,25H,1,8-10,12,14H2,2H3/t20-,21+/m0/s1
InChIKeyBHAHXNHVAMIIRC-LEWJYISDSA-N
MW338.43 g/mol
LogP4.31
Rot. Bonds4

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

[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol (PubChem CID 67475182) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol.

Molecular Properties

Compound Name[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol
PubChem CID67475182
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol
SMILESC=CC[C@]1(CO)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C21H23FN2O/c1-3-9-21(14-25)10-8-16-11-19-15(12-20(16,21)2)13-23-24(19)18-6-4-17(22)5-7-18/h3-7,11,13,25H,1,8-10,12,14H2,2H3/t20-,21+/m0/s1
InChIKeyBHAHXNHVAMIIRC-LEWJYISDSA-N
XLogP4.31
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol?
The IUPAC name of [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol (CID 67475182) is [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol.
What is the SMILES notation for [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol?
The canonical SMILES for [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol is C=CC[C@]1(CO)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol?
The InChIKey is BHAHXNHVAMIIRC-LEWJYISDSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-3-9-21(14-25)10-8-16-11-19-15(12-20(16,21)2)13-23-24(19)18-6-4-17(22)5-7-18/h3-7,11,13,25H,1,8-10,12,14H2,2H3/t20-,21+/m0/s1.
What are the key properties of [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol?
[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol has a molecular weight of 338.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol is sourced from PubChem (CID 67475182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).