2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

C16H18N2O3 — CID 4589281

IUPAC2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCOc1ccc(C=C2N=C3CCCCCN3C2=O)c(O)c1
InChIInChI=1S/C16H18N2O3/c1-21-12-7-6-11(14(19)10-12)9-13-16(20)18-8-4-2-3-5-15(18)17-13/h6-7,9-10,19H,2-5,8H2,1H3
InChIKeyCPDARHLFAAIVHW-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.56
Rot. Bonds2

About 2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 4589281) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID4589281
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCOc1ccc(C=C2N=C3CCCCCN3C2=O)c(O)c1
InChIInChI=1S/C16H18N2O3/c1-21-12-7-6-11(14(19)10-12)9-13-16(20)18-8-4-2-3-5-15(18)17-13/h6-7,9-10,19H,2-5,8H2,1H3
InChIKeyCPDARHLFAAIVHW-UHFFFAOYSA-N
XLogP2.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 5078039
(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 706813
(2E)-2-[(2-iodophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2324250
(2E)-2-[(2-nitrophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 1493598
(2Z)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]cyclopentan-1-one
CID 67064819
(2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2331366
4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 2531622
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 165342146
2-(2-hydroxy-4-methoxyphenyl)ethenone
CID 176541645
1-(4-methoxyphenyl)azepan-2-one
CID 66742326
5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54344613
5-methoxy-2-pyrrolidin-1-ylphenol
CID 168512796

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of 2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 4589281) is 2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for 2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for 2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is COc1ccc(C=C2N=C3CCCCCN3C2=O)c(O)c1.
What is the InChIKey of 2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is CPDARHLFAAIVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-12-7-6-11(14(19)10-12)9-13-16(20)18-8-4-2-3-5-15(18)17-13/h6-7,9-10,19H,2-5,8H2,1H3.
What are the key properties of 2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 286.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 4589281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).