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

C17H20N2O3 — CID 2328548

IUPAC(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCOc1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1OC
InChIInChI=1S/C17H20N2O3/c1-21-14-8-7-12(11-15(14)22-2)10-13-17(20)19-9-5-3-4-6-16(19)18-13/h7-8,10-11H,3-6,9H2,1-2H3/b13-10+
InChIKeyLZSPWFSFTBFXLN-JLHYYAGUSA-N
MW300.36 g/mol
LogP2.86
Rot. Bonds3

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

(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 2328548) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID2328548
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCOc1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1OC
InChIInChI=1S/C17H20N2O3/c1-21-14-8-7-12(11-15(14)22-2)10-13-17(20)19-9-5-3-4-6-16(19)18-13/h7-8,10-11H,3-6,9H2,1-2H3/b13-10+
InChIKeyLZSPWFSFTBFXLN-JLHYYAGUSA-N
XLogP2.86
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
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
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]imidazo[1,2-a]pyridin-3-one
CID 134145196
(2Z)-2-[(4-methoxyphenyl)methylidene]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-one
CID 2512881
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 16196768
2-(3,4-dimethoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 20152292
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one
CID 2310797
CID 2331270
CID 2331270
(2Z)-7-methoxy-2-[(3,4,5-trimethoxyphenyl)methylidene]imidazo[1,2-a]pyridin-3-one
CID 168270131
(5Z)-5-(3,4-dimethoxybenzylidene)-2-imino-1-methylimidazolidin-4-one
CID 5342252

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 2328548) is (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is COc1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1OC.
What is the InChIKey of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is LZSPWFSFTBFXLN-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-21-14-8-7-12(11-15(14)22-2)10-13-17(20)19-9-5-3-4-6-16(19)18-13/h7-8,10-11H,3-6,9H2,1-2H3/b13-10+.
What are the key properties of (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2E)-2-[(3,4-dimethoxyphenyl)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 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 2328548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).