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

C21H25N3O3 — CID 4964081

IUPAC2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C(COc1ccccc1C=C1N=C2CCCCCN2C1=O)N1CCCC1
InChIInChI=1S/C21H25N3O3/c25-20(23-11-6-7-12-23)15-27-18-9-4-3-8-16(18)14-17-21(26)24-13-5-1-2-10-19(24)22-17/h3-4,8-9,14H,1-2,5-7,10-13,15H2
InChIKeyKWYTVYNDRBEKIV-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.84
Rot. Bonds4

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

2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 4964081) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID4964081
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C(COc1ccccc1C=C1N=C2CCCCCN2C1=O)N1CCCC1
InChIInChI=1S/C21H25N3O3/c25-20(23-11-6-7-12-23)15-27-18-9-4-3-8-16(18)14-17-21(26)24-13-5-1-2-10-19(24)22-17/h3-4,8-9,14H,1-2,5-7,10-13,15H2
InChIKeyKWYTVYNDRBEKIV-UHFFFAOYSA-N
XLogP2.84
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160
[1-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]naphthalen-2-yl] benzoate
CID 1034128
methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate
CID 706806
N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]acetamide
CID 4884630
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 124643210
2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone
CID 114764292
2-(2-amino-3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 114764422
3-(2-oxo-2-piperidin-1-ylethoxy)pyridine-2-carboxylic acid
CID 61380056
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
2-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 168627059
(5E)-2-(2-methylphenyl)imino-5-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135892882

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of 2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 4964081) is 2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for 2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for 2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is O=C(COc1ccccc1C=C1N=C2CCCCCN2C1=O)N1CCCC1.
What is the InChIKey of 2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is KWYTVYNDRBEKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(23-11-6-7-12-23)15-27-18-9-4-3-8-16(18)14-17-21(26)24-13-5-1-2-10-19(24)22-17/h3-4,8-9,14H,1-2,5-7,10-13,15H2.
What are the key properties of 2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 367.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 4964081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).