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

C18H22N2O4 — CID 3417028

IUPAC2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCOc1cc(C=C2N=C3CCCCCN3C2=O)cc(OC)c1OC
InChIInChI=1S/C18H22N2O4/c1-22-14-10-12(11-15(23-2)17(14)24-3)9-13-18(21)20-8-6-4-5-7-16(20)19-13/h9-11H,4-8H2,1-3H3
InChIKeyYQMMTHKVAUBGEO-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.87
Rot. Bonds4

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

2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 3417028) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID3417028
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCOc1cc(C=C2N=C3CCCCCN3C2=O)cc(OC)c1OC
InChIInChI=1S/C18H22N2O4/c1-22-14-10-12(11-15(23-2)17(14)24-3)9-13-18(21)20-8-6-4-5-7-16(20)19-13/h9-11H,4-8H2,1-3H3
InChIKeyYQMMTHKVAUBGEO-UHFFFAOYSA-N
XLogP2.87
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of 2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 3417028) is 2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for 2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for 2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is COc1cc(C=C2N=C3CCCCCN3C2=O)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is YQMMTHKVAUBGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-22-14-10-12(11-15(23-2)17(14)24-3)9-13-18(21)20-8-6-4-5-7-16(20)19-13/h9-11H,4-8H2,1-3H3.
What are the key properties of 2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 330.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 3417028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).