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

C20H23BrN2O3 — CID 139269078

IUPAC7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C20H23BrN2O3/c1-10-6-11(2)23-19(25)15(10)9-22-18(24)13-7-16(21)17-14(12(13)3)8-20(4,5)26-17/h6-7,15H,8-9H2,1-5H3,(H,22,24)
InChIKeyMRSDBMQUHVFYEA-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.76
Rot. Bonds3

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

7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide (PubChem CID 139269078) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide
PubChem CID139269078
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C20H23BrN2O3/c1-10-6-11(2)23-19(25)15(10)9-22-18(24)13-7-16(21)17-14(12(13)3)8-20(4,5)26-17/h6-7,15H,8-9H2,1-5H3,(H,22,24)
InChIKeyMRSDBMQUHVFYEA-UHFFFAOYSA-N
XLogP3.76
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide?
The IUPAC name of 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide (CID 139269078) is 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)c2c(c1C)CC(C)(C)O2.
What is the InChIKey of 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide?
The InChIKey is MRSDBMQUHVFYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-10-6-11(2)23-19(25)15(10)9-22-18(24)13-7-16(21)17-14(12(13)3)8-20(4,5)26-17/h6-7,15H,8-9H2,1-5H3,(H,22,24).
What are the key properties of 7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide?
7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide has a molecular weight of 419.32 g/mol, XLogP of 3.76, 3 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]-2,2,4-trimethyl-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 139269078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).