(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C18H15Cl2NO3 — CID 30823270

IUPAC(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2NO3/c1-10(11-6-7-14(19)15(20)8-11)21-17(22)16-9-12-4-2-3-5-13(12)18(23)24-16/h2-8,10,16H,9H2,1H3,(H,21,22)/t10-,16+/m1/s1
InChIKeyWLHMNNWEOGRRNN-HWPZZCPQSA-N
MW364.23 g/mol
LogP3.95
Rot. Bonds3

About (3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 30823270) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID30823270
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Name(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2NO3/c1-10(11-6-7-14(19)15(20)8-11)21-17(22)16-9-12-4-2-3-5-13(12)18(23)24-16/h2-8,10,16H,9H2,1H3,(H,21,22)/t10-,16+/m1/s1
InChIKeyWLHMNNWEOGRRNN-HWPZZCPQSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(1R)-1-(3,4-dichlorophenyl)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

N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43059240
(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-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42892740
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228
N-[1-(3,4-dichlorophenyl)ethyl]oxolane-2-carboxamide
CID 47004753
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]cyclopropanecarboxamide
CID 31462274
5-chloro-N-(1-naphthalen-2-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46585233
(3R)-N-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 34477987

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 30823270) is (3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is C[C@@H](NC(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is WLHMNNWEOGRRNN-HWPZZCPQSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c1-10(11-6-7-14(19)15(20)8-11)21-17(22)16-9-12-4-2-3-5-13(12)18(23)24-16/h2-8,10,16H,9H2,1H3,(H,21,22)/t10-,16+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 364.23 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 30823270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).