[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone

C27H23FN2O — CID 2327718

IUPAC[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1NC2=C(CCC/C2=C\c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H23FN2O/c28-23-16-14-21(15-17-23)27(31)30-26(20-10-5-2-6-11-20)24-13-7-12-22(25(24)29-30)18-19-8-3-1-4-9-19/h1-6,8-11,14-18,26,29H,7,12-13H2/b22-18+/t26-/m0/s1
InChIKeyGZLBBKMXSIIKSG-RFGLMPIOSA-N
MW410.49 g/mol
LogP6.05
Rot. Bonds3

About [(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone

[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone (PubChem CID 2327718) has the molecular formula C27H23FN2O and a molecular weight of 410.49 g/mol. Its IUPAC name is [(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone
PubChem CID2327718
Molecular FormulaC27H23FN2O
Molecular Weight410.49 g/mol
Exact Mass410.18
IUPAC Name[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1NC2=C(CCC/C2=C\c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H23FN2O/c28-23-16-14-21(15-17-23)27(31)30-26(20-10-5-2-6-11-20)24-13-7-12-22(25(24)29-30)18-19-8-3-1-4-9-19/h1-6,8-11,14-18,26,29H,7,12-13H2/b22-18+/t26-/m0/s1
InChIKeyGZLBBKMXSIIKSG-RFGLMPIOSA-N
XLogP6.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone (CID 2327718) is [(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1NC2=C(CCC/C2=C\c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of [(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is GZLBBKMXSIIKSG-RFGLMPIOSA-N. The full InChI is InChI=1S/C27H23FN2O/c28-23-16-14-21(15-17-23)27(31)30-26(20-10-5-2-6-11-20)24-13-7-12-22(25(24)29-30)18-19-8-3-1-4-9-19/h1-6,8-11,14-18,26,29H,7,12-13H2/b22-18+/t26-/m0/s1.
What are the key properties of [(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone?
[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 410.49 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 2327718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).