(5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one

C24H18FN3O — CID 86722338

IUPAC(5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one
SMILESO=C1CCCc2cc3c(cnn3-c3ccc(F)cc3)cc2/C1=C\c1ccccn1
InChIInChI=1S/C24H18FN3O/c25-18-7-9-20(10-8-18)28-23-13-16-4-3-6-24(29)22(14-19-5-1-2-11-26-19)21(16)12-17(23)15-27-28/h1-2,5,7-15H,3-4,6H2/b22-14+
InChIKeyCELSDYWUTHZLRD-HYARGMPZSA-N
MW383.43 g/mol
LogP5.01
Rot. Bonds2

About (5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one

(5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one (PubChem CID 86722338) has the molecular formula C24H18FN3O and a molecular weight of 383.43 g/mol. Its IUPAC name is (5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one.

Molecular Properties

Compound Name(5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one
PubChem CID86722338
Molecular FormulaC24H18FN3O
Molecular Weight383.43 g/mol
Exact Mass383.14
IUPAC Name(5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one
SMILESO=C1CCCc2cc3c(cnn3-c3ccc(F)cc3)cc2/C1=C\c1ccccn1
InChIInChI=1S/C24H18FN3O/c25-18-7-9-20(10-8-18)28-23-13-16-4-3-6-24(29)22(14-19-5-1-2-11-26-19)21(16)12-17(23)15-27-28/h1-2,5,7-15H,3-4,6H2/b22-14+
InChIKeyCELSDYWUTHZLRD-HYARGMPZSA-N
XLogP5.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one?
The IUPAC name of (5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one (CID 86722338) is (5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one.
What is the SMILES notation for (5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one?
The canonical SMILES for (5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one is O=C1CCCc2cc3c(cnn3-c3ccc(F)cc3)cc2/C1=C\c1ccccn1.
What is the InChIKey of (5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one?
The InChIKey is CELSDYWUTHZLRD-HYARGMPZSA-N. The full InChI is InChI=1S/C24H18FN3O/c25-18-7-9-20(10-8-18)28-23-13-16-4-3-6-24(29)22(14-19-5-1-2-11-26-19)21(16)12-17(23)15-27-28/h1-2,5,7-15H,3-4,6H2/b22-14+.
What are the key properties of (5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one?
(5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one has a molecular weight of 383.43 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-fluorophenyl)-5-(pyridin-2-ylmethylidene)-8,9-dihydro-7H-cyclohepta[f]indazol-6-one is sourced from PubChem (CID 86722338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).