(2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

C15H15IN2O — CID 2324250

IUPAC(2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C\c2ccccc2I)N=C2CCCCCN12
InChIInChI=1S/C15H15IN2O/c16-12-7-4-3-6-11(12)10-13-15(19)18-9-5-1-2-8-14(18)17-13/h3-4,6-7,10H,1-2,5,8-9H2/b13-10+
InChIKeyNEYKSYGRHQHWDM-JLHYYAGUSA-N
MW366.20 g/mol
LogP3.45
Rot. Bonds1

About (2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

(2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 2324250) has the molecular formula C15H15IN2O and a molecular weight of 366.20 g/mol. Its IUPAC name is (2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID2324250
Molecular FormulaC15H15IN2O
Molecular Weight366.20 g/mol
Exact Mass366.02
IUPAC Name(2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C\c2ccccc2I)N=C2CCCCCN12
InChIInChI=1S/C15H15IN2O/c16-12-7-4-3-6-11(12)10-13-15(19)18-9-5-1-2-8-14(18)17-13/h3-4,6-7,10H,1-2,5,8-9H2/b13-10+
InChIKeyNEYKSYGRHQHWDM-JLHYYAGUSA-N
XLogP3.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-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 (2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 2324250) is (2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is O=C1/C(=C\c2ccccc2I)N=C2CCCCCN12.
What is the InChIKey of (2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is NEYKSYGRHQHWDM-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H15IN2O/c16-12-7-4-3-6-11(12)10-13-15(19)18-9-5-1-2-8-14(18)17-13/h3-4,6-7,10H,1-2,5,8-9H2/b13-10+.
What are the key properties of (2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 366.20 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 2324250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).