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

C22H21BrN2O3 — CID 118095594

IUPAC7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide
SMILESCc1[nH]c(=O)c(CNC(=O)c2cc(Br)c3c(c2)CC(C)(C)O3)c2ccccc12
InChIInChI=1S/C22H21BrN2O3/c1-12-15-6-4-5-7-16(15)17(21(27)25-12)11-24-20(26)13-8-14-10-22(2,3)28-19(14)18(23)9-13/h4-9H,10-11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyYTACOCMTNJLWOI-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.24
Rot. Bonds3

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

7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide (PubChem CID 118095594) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide
PubChem CID118095594
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide
SMILESCc1[nH]c(=O)c(CNC(=O)c2cc(Br)c3c(c2)CC(C)(C)O3)c2ccccc12
InChIInChI=1S/C22H21BrN2O3/c1-12-15-6-4-5-7-16(15)17(21(27)25-12)11-24-20(26)13-8-14-10-22(2,3)28-19(14)18(23)9-13/h4-9H,10-11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyYTACOCMTNJLWOI-UHFFFAOYSA-N
XLogP4.24
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methyl-3-oxo-2H-isoquinolin-4-yl)methylcarbamic acid
CID 118095585
tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate
CID 118101370
(2S,3R)-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 118096657
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;9-bromo-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxylic acid;9-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dimethyl-2,5-dihydro-1-benzoxepine-7-carboxamide;hydrochloride
CID 161087450
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 55852614
3-[3-(2,2-dimethyl-7-quinolin-3-yl-3H-1-benzofuran-5-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
CID 158317108
7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide
CID 139269127
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(6-methoxy-3-pyridinyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-5-carboxamide
CID 118096664
2-amino-2-(7-bromo-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanol
CID 84813640
5-bromo-N-[(2-methyl-1H-indol-3-yl)methyl]furan-2-carboxamide
CID 110794088
7-benzyl-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 118096722
7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
CID 126482128

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide?
The IUPAC name of 7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide (CID 118095594) is 7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for 7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for 7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide is Cc1[nH]c(=O)c(CNC(=O)c2cc(Br)c3c(c2)CC(C)(C)O3)c2ccccc12.
What is the InChIKey of 7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide?
The InChIKey is YTACOCMTNJLWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-12-15-6-4-5-7-16(15)17(21(27)25-12)11-24-20(26)13-8-14-10-22(2,3)28-19(14)18(23)9-13/h4-9H,10-11H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide?
7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,2-dimethyl-N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 118095594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).