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

C15H14Br2N2O2 — CID 3607321

IUPAC2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1C(=Cc2cc(Br)cc(Br)c2O)N=C2CCCCCN12
InChIInChI=1S/C15H14Br2N2O2/c16-10-6-9(14(20)11(17)8-10)7-12-15(21)19-5-3-1-2-4-13(19)18-12/h6-8,20H,1-5H2
InChIKeyJSVDWSNABIGDOQ-UHFFFAOYSA-N
MW414.10 g/mol
LogP4.07
Rot. Bonds1

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

2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 3607321) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID3607321
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Name2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1C(=Cc2cc(Br)cc(Br)c2O)N=C2CCCCCN12
InChIInChI=1S/C15H14Br2N2O2/c16-10-6-9(14(20)11(17)8-10)7-12-15(21)19-5-3-1-2-4-13(19)18-12/h6-8,20H,1-5H2
InChIKeyJSVDWSNABIGDOQ-UHFFFAOYSA-N
XLogP4.07
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.10
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of 2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 3607321) is 2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for 2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for 2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is O=C1C(=Cc2cc(Br)cc(Br)c2O)N=C2CCCCCN12.
What is the InChIKey of 2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is JSVDWSNABIGDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c16-10-6-9(14(20)11(17)8-10)7-12-15(21)19-5-3-1-2-4-13(19)18-12/h6-8,20H,1-5H2.
What are the key properties of 2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 414.10 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 3607321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).