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

C15H15FN2O — CID 2324248

IUPAC(2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C\c2ccc(F)cc2)N=C2CCCCCN12
InChIInChI=1S/C15H15FN2O/c16-12-7-5-11(6-8-12)10-13-15(19)18-9-3-1-2-4-14(18)17-13/h5-8,10H,1-4,9H2/b13-10+
InChIKeyCEEWVGWSXJELEC-JLHYYAGUSA-N
MW258.30 g/mol
LogP2.98
Rot. Bonds1

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

(2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 2324248) has the molecular formula C15H15FN2O and a molecular weight of 258.30 g/mol. Its IUPAC name is (2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID2324248
Molecular FormulaC15H15FN2O
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name(2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C\c2ccc(F)cc2)N=C2CCCCCN12
InChIInChI=1S/C15H15FN2O/c16-12-7-5-11(6-8-12)10-13-15(19)18-9-3-1-2-4-14(18)17-13/h5-8,10H,1-4,9H2/b13-10+
InChIKeyCEEWVGWSXJELEC-JLHYYAGUSA-N
XLogP2.98
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 2324248) is (2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is O=C1/C(=C\c2ccc(F)cc2)N=C2CCCCCN12.
What is the InChIKey of (2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is CEEWVGWSXJELEC-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H15FN2O/c16-12-7-5-11(6-8-12)10-13-15(19)18-9-3-1-2-4-14(18)17-13/h5-8,10H,1-4,9H2/b13-10+.
What are the key properties of (2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 258.30 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 2324248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).