5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C20H17BrFN3O3 — CID 126151566

IUPAC5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(N2CCOCC2)c(F)c1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C20H17BrFN3O3/c21-15-2-4-18-14(10-15)11-19(28-18)20(26)24-23-12-13-1-3-17(16(22)9-13)25-5-7-27-8-6-25/h1-4,9-12H,5-8H2,(H,24,26)/b23-12+
InChIKeyPYQZZQOCPQXOAU-FSJBWODESA-N
MW446.28 g/mol
LogP3.93
Rot. Bonds4

About 5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126151566) has the molecular formula C20H17BrFN3O3 and a molecular weight of 446.28 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126151566
Molecular FormulaC20H17BrFN3O3
Molecular Weight446.28 g/mol
Exact Mass445.04
IUPAC Name5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(N2CCOCC2)c(F)c1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C20H17BrFN3O3/c21-15-2-4-18-14(10-15)11-19(28-18)20(26)24-23-12-13-1-3-17(16(22)9-13)25-5-7-27-8-6-25/h1-4,9-12H,5-8H2,(H,24,26)/b23-12+
InChIKeyPYQZZQOCPQXOAU-FSJBWODESA-N
XLogP3.93
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]acetamide
CID 19061673
4-fluoro-N-[(Z)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]benzamide
CID 126132059
5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
2,4-dichloro-N-[(Z)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]benzamide
CID 126136661
5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 99885870
4-ethoxy-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]benzamide
CID 17246516
5-bromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6160019
5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022068
5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 133170414
5-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 136765272
N-[(E)-[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126025334
N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126091936

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 126151566) is 5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1ccc(N2CCOCC2)c(F)c1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is PYQZZQOCPQXOAU-FSJBWODESA-N. The full InChI is InChI=1S/C20H17BrFN3O3/c21-15-2-4-18-14(10-15)11-19(28-18)20(26)24-23-12-13-1-3-17(16(22)9-13)25-5-7-27-8-6-25/h1-4,9-12H,5-8H2,(H,24,26)/b23-12+.
What are the key properties of 5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 446.28 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126151566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).