(6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one

C33H25FN2O — CID 10217539

IUPAC(6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC/C(=C\c1c3ccccc3cc3ccccc13)C2=O
InChIInChI=1S/C33H25FN2O/c1-33-19-24-20-35-36(27-14-12-26(34)13-15-27)31(24)18-25(33)11-10-23(32(33)37)17-30-28-8-4-2-6-21(28)16-22-7-3-5-9-29(22)30/h2-9,12-18,20H,10-11,19H2,1H3/b23-17+
InChIKeyKVBZGVIDGNNEJO-HAVVHWLPSA-N
MW484.57 g/mol
LogP7.71
Rot. Bonds2

About (6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one

(6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one (PubChem CID 10217539) has the molecular formula C33H25FN2O and a molecular weight of 484.57 g/mol. Its IUPAC name is (6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one.

Molecular Properties

Compound Name(6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one
PubChem CID10217539
Molecular FormulaC33H25FN2O
Molecular Weight484.57 g/mol
Exact Mass484.20
IUPAC Name(6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one
SMILESCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC/C(=C\c1c3ccccc3cc3ccccc13)C2=O
InChIInChI=1S/C33H25FN2O/c1-33-19-24-20-35-36(27-14-12-26(34)13-15-27)31(24)18-25(33)11-10-23(32(33)37)17-30-28-8-4-2-6-21(28)16-22-7-3-5-9-29(22)30/h2-9,12-18,20H,10-11,19H2,1H3/b23-17+
InChIKeyKVBZGVIDGNNEJO-HAVVHWLPSA-N
XLogP7.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one?
The IUPAC name of (6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one (CID 10217539) is (6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one.
What is the SMILES notation for (6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one?
The canonical SMILES for (6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC/C(=C\c1c3ccccc3cc3ccccc13)C2=O.
What is the InChIKey of (6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one?
The InChIKey is KVBZGVIDGNNEJO-HAVVHWLPSA-N. The full InChI is InChI=1S/C33H25FN2O/c1-33-19-24-20-35-36(27-14-12-26(34)13-15-27)31(24)18-25(33)11-10-23(32(33)37)17-30-28-8-4-2-6-21(28)16-22-7-3-5-9-29(22)30/h2-9,12-18,20H,10-11,19H2,1H3/b23-17+.
What are the key properties of (6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one?
(6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one has a molecular weight of 484.57 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(anthracen-9-ylmethylidene)-1-(4-fluorophenyl)-4a-methyl-7,8-dihydro-4H-benzo[f]indazol-5-one is sourced from PubChem (CID 10217539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).