N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C18H16BrNO3 — CID 43059240

IUPACN-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC(NC(=O)C1Cc2ccccc2C(=O)O1)c1cccc(Br)c1
InChIInChI=1S/C18H16BrNO3/c1-11(12-6-4-7-14(19)9-12)20-17(21)16-10-13-5-2-3-8-15(13)18(22)23-16/h2-9,11,16H,10H2,1H3,(H,20,21)
InChIKeyFVGDAQCEAOGZRS-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.41
Rot. Bonds3

About N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 43059240) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID43059240
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC NameN-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCC(NC(=O)C1Cc2ccccc2C(=O)O1)c1cccc(Br)c1
InChIInChI=1S/C18H16BrNO3/c1-11(12-6-4-7-14(19)9-12)20-17(21)16-10-13-5-2-3-8-15(13)18(22)23-16/h2-9,11,16H,10H2,1H3,(H,20,21)
InChIKeyFVGDAQCEAOGZRS-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30823270
(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 99811513
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 102558271
(3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 99811510
N-benzhydryl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51174866
1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide
CID 5262609
N-[1-(3-bromophenyl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64856477
N-[1-(3-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42892740
(2R)-N-[(1S)-1-(3-acetamidophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37462398
5-[1-(3-bromophenyl)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426950
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868050

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 43059240) is N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is CC(NC(=O)C1Cc2ccccc2C(=O)O1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is FVGDAQCEAOGZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-11(12-6-4-7-14(19)9-12)20-17(21)16-10-13-5-2-3-8-15(13)18(22)23-16/h2-9,11,16H,10H2,1H3,(H,20,21).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 374.23 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 43059240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).