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

C15H16N2O2 — CID 4659365

IUPAC3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one
SMILESO=C1N=C2CCCCCN2C1=Cc1ccccc1O
InChIInChI=1S/C15H16N2O2/c18-13-7-4-3-6-11(13)10-12-15(19)16-14-8-2-1-5-9-17(12)14/h3-4,6-7,10,18H,1-2,5,8-9H2
InChIKeyYVYFISZVNVYJAD-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.55
Rot. Bonds1

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

3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one (PubChem CID 4659365) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one.

Molecular Properties

Compound Name3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one
PubChem CID4659365
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one
SMILESO=C1N=C2CCCCCN2C1=Cc1ccccc1O
InChIInChI=1S/C15H16N2O2/c18-13-7-4-3-6-11(13)10-12-15(19)16-14-8-2-1-5-9-17(12)14/h3-4,6-7,10,18H,1-2,5,8-9H2
InChIKeyYVYFISZVNVYJAD-UHFFFAOYSA-N
XLogP2.55
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.55
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 3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one?
The IUPAC name of 3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one (CID 4659365) is 3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one.
What is the SMILES notation for 3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one?
The canonical SMILES for 3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one is O=C1N=C2CCCCCN2C1=Cc1ccccc1O.
What is the InChIKey of 3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one?
The InChIKey is YVYFISZVNVYJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-13-7-4-3-6-11(13)10-12-15(19)16-14-8-2-1-5-9-17(12)14/h3-4,6-7,10,18H,1-2,5,8-9H2.
What are the key properties of 3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one?
3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one has a molecular weight of 256.31 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-one is sourced from PubChem (CID 4659365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).