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

C17H20N2O3 — CID 2331270

IUPAC(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O
InChIInChI=1S/C17H20N2O3/c1-2-22-15-11-12(7-8-14(15)20)10-13-17(21)19-9-5-3-4-6-16(19)18-13/h7-8,10-11,20H,2-6,9H2,1H3/b13-10-
InChIKeyCQDFIJDPEVAZDP-RAXLEYEMSA-N
MW300.36 g/mol
LogP2.95
Rot. Bonds3

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

(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 2331270) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID2331270
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O
InChIInChI=1S/C17H20N2O3/c1-2-22-15-11-12(7-8-14(15)20)10-13-17(21)19-9-5-3-4-6-16(19)18-13/h7-8,10-11,20H,2-6,9H2,1H3/b13-10-
InChIKeyCQDFIJDPEVAZDP-RAXLEYEMSA-N
XLogP2.95
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.95
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

(2E)-2-(4-methoxybenzylidene)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-3-one
CID 2324258
(2Z)-2-[(4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2324259
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2328549
(2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2331276
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 16196768
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one
CID 2310797
2-(3,4-dimethoxybenzylidene)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-3-one
CID 2328548
1H-Imidazole-1-propanoic acid, 4,5-dihydro-4-((3-hydroxy-4-methoxyphenyl)methylene)-2-methyl-5-oxo-
CID 6447269
1H-Imidazole-1-butanoic acid, 4,5-dihydro-4-((3-hydroxy-4-methoxyphenyl)methylene)-2-methyl-5-oxo-
CID 6447271
2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydropyrimido[1,2-a]azepin-4(6H)-one
CID 5220495
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-3-one
CID 764788
2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 3417028

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 2331270) is (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is CCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O.
What is the InChIKey of (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is CQDFIJDPEVAZDP-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-22-15-11-12(7-8-14(15)20)10-13-17(21)19-9-5-3-4-6-16(19)18-13/h7-8,10-11,20H,2-6,9H2,1H3/b13-10-.
What are the key properties of (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 300.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 2331270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).