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

C16H18N2O2 — CID 2331276

IUPAC(2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCOc1cccc(/C=C2\N=C3CCCCCN3C2=O)c1
InChIInChI=1S/C16H18N2O2/c1-20-13-7-5-6-12(10-13)11-14-16(19)18-9-4-2-3-8-15(18)17-14/h5-7,10-11H,2-4,8-9H2,1H3/b14-11-
InChIKeyOHQIKDWWOKDJTE-KAMYIIQDSA-N
MW270.33 g/mol
LogP2.85
Rot. Bonds2

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

(2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 2331276) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID2331276
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESCOc1cccc(/C=C2\N=C3CCCCCN3C2=O)c1
InChIInChI=1S/C16H18N2O2/c1-20-13-7-5-6-12(10-13)11-14-16(19)18-9-4-2-3-8-15(18)17-14/h5-7,10-11H,2-4,8-9H2,1H3/b14-11-
InChIKeyOHQIKDWWOKDJTE-KAMYIIQDSA-N
XLogP2.85
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 2331276) is (2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is COc1cccc(/C=C2\N=C3CCCCCN3C2=O)c1.
What is the InChIKey of (2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is OHQIKDWWOKDJTE-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-20-13-7-5-6-12(10-13)11-14-16(19)18-9-4-2-3-8-15(18)17-14/h5-7,10-11H,2-4,8-9H2,1H3/b14-11-.
What are the key properties of (2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 270.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 2331276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).