(4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one

C18H17FN2O2 — CID 5466100

IUPAC(4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one
SMILESCc1cc2c(cc1C)C(=O)/C(=N/Nc1ccc(F)cc1)CCO2
InChIInChI=1S/C18H17FN2O2/c1-11-9-15-17(10-12(11)2)23-8-7-16(18(15)22)21-20-14-5-3-13(19)4-6-14/h3-6,9-10,20H,7-8H2,1-2H3/b21-16+
InChIKeyDEZGTXPIOVWETH-LTGZKZEYSA-N
MW312.34 g/mol
LogP3.88
Rot. Bonds2

About (4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one

(4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 5466100) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one
PubChem CID5466100
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name(4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one
SMILESCc1cc2c(cc1C)C(=O)/C(=N/Nc1ccc(F)cc1)CCO2
InChIInChI=1S/C18H17FN2O2/c1-11-9-15-17(10-12(11)2)23-8-7-16(18(15)22)21-20-14-5-3-13(19)4-6-14/h3-6,9-10,20H,7-8H2,1-2H3/b21-16+
InChIKeyDEZGTXPIOVWETH-LTGZKZEYSA-N
XLogP3.88
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-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 (4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one (CID 5466100) is (4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one is Cc1cc2c(cc1C)C(=O)/C(=N/Nc1ccc(F)cc1)CCO2.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is DEZGTXPIOVWETH-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-11-9-15-17(10-12(11)2)23-8-7-16(18(15)22)21-20-14-5-3-13(19)4-6-14/h3-6,9-10,20H,7-8H2,1-2H3/b21-16+.
What are the key properties of (4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one?
(4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 312.34 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)hydrazinylidene]-7,8-dimethyl-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 5466100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).