7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide

C20H21BrN2O3 — CID 139269127

IUPAC7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide
SMILESC=CC1(C)Cc2cc(C(=O)NCC3C(=O)N=C(C)C=C3C)cc(Br)c2O1
InChIInChI=1S/C20H21BrN2O3/c1-5-20(4)9-14-7-13(8-16(21)17(14)26-20)18(24)22-10-15-11(2)6-12(3)23-19(15)25/h5-8,15H,1,9-10H2,2-4H3,(H,22,24)
InChIKeyMFGVJMBQQCTSMJ-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.62
Rot. Bonds4

About 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide

7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide (PubChem CID 139269127) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide
PubChem CID139269127
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide
SMILESC=CC1(C)Cc2cc(C(=O)NCC3C(=O)N=C(C)C=C3C)cc(Br)c2O1
InChIInChI=1S/C20H21BrN2O3/c1-5-20(4)9-14-7-13(8-16(21)17(14)26-20)18(24)22-10-15-11(2)6-12(3)23-19(15)25/h5-8,15H,1,9-10H2,2-4H3,(H,22,24)
InChIKeyMFGVJMBQQCTSMJ-UHFFFAOYSA-N
XLogP3.62
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide?
The IUPAC name of 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide (CID 139269127) is 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide is C=CC1(C)Cc2cc(C(=O)NCC3C(=O)N=C(C)C=C3C)cc(Br)c2O1.
What is the InChIKey of 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide?
The InChIKey is MFGVJMBQQCTSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-5-20(4)9-14-7-13(8-16(21)17(14)26-20)18(24)22-10-15-11(2)6-12(3)23-19(15)25/h5-8,15H,1,9-10H2,2-4H3,(H,22,24).
What are the key properties of 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide?
7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide has a molecular weight of 417.30 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 139269127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).