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

C15H15BrN2O2 — CID 706809

IUPAC(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C\c2cc(Br)ccc2O)N=C2CCCCCN12
InChIInChI=1S/C15H15BrN2O2/c16-11-5-6-13(19)10(8-11)9-12-15(20)18-7-3-1-2-4-14(18)17-12/h5-6,8-9,19H,1-4,7H2/b12-9+
InChIKeySKXAHMSSGSQFSZ-FMIVXFBMSA-N
MW335.20 g/mol
LogP3.31
Rot. Bonds1

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

(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 706809) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is (2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID706809
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C\c2cc(Br)ccc2O)N=C2CCCCCN12
InChIInChI=1S/C15H15BrN2O2/c16-11-5-6-13(19)10(8-11)9-12-15(20)18-7-3-1-2-4-14(18)17-12/h5-6,8-9,19H,1-4,7H2/b12-9+
InChIKeySKXAHMSSGSQFSZ-FMIVXFBMSA-N
XLogP3.31
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-2-[(5-bromo-2-hydroxyphenyl)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-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 706809) is (2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is O=C1/C(=C\c2cc(Br)ccc2O)N=C2CCCCCN12.
What is the InChIKey of (2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is SKXAHMSSGSQFSZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-11-5-6-13(19)10(8-11)9-12-15(20)18-7-3-1-2-4-14(18)17-12/h5-6,8-9,19H,1-4,7H2/b12-9+.
What are the key properties of (2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 335.20 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 706809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).