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

C18H20FN3O — CID 2393638

IUPAC(2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one
SMILESCN(C)/C=C1\CCCCN2C(=O)/C(=C\c3ccc(F)cc3)N=C12
InChIInChI=1S/C18H20FN3O/c1-21(2)12-14-5-3-4-10-22-17(14)20-16(18(22)23)11-13-6-8-15(19)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3/b14-12+,16-11+
InChIKeyQLWOZEGNFKTPGH-LOAPMXLUSA-N
MW313.38 g/mol
LogP3.04
Rot. Bonds2

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

(2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one (PubChem CID 2393638) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is (2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one
PubChem CID2393638
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name(2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one
SMILESCN(C)/C=C1\CCCCN2C(=O)/C(=C\c3ccc(F)cc3)N=C12
InChIInChI=1S/C18H20FN3O/c1-21(2)12-14-5-3-4-10-22-17(14)20-16(18(22)23)11-13-6-8-15(19)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3/b14-12+,16-11+
InChIKeyQLWOZEGNFKTPGH-LOAPMXLUSA-N
XLogP3.04
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.04
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 (2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one?
The IUPAC name of (2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one (CID 2393638) is (2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one is CN(C)/C=C1\CCCCN2C(=O)/C(=C\c3ccc(F)cc3)N=C12.
What is the InChIKey of (2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one?
The InChIKey is QLWOZEGNFKTPGH-LOAPMXLUSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-21(2)12-14-5-3-4-10-22-17(14)20-16(18(22)23)11-13-6-8-15(19)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3/b14-12+,16-11+.
What are the key properties of (2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one?
(2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one has a molecular weight of 313.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9E)-9-(dimethylaminomethylidene)-2-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydroimidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 2393638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).