(3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C18H16ClNO4 — CID 42107462

IUPAC(3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@@]1(C)Cc2ccc(Cl)cc2C(=O)O1
InChIInChI=1S/C18H16ClNO4/c1-18(17(22)20-14-5-3-4-6-15(14)23-2)10-11-7-8-12(19)9-13(11)16(21)24-18/h3-9H,10H2,1-2H3,(H,20,22)/t18-/m1/s1
InChIKeyHTSCTALTNOVXTL-GOSISDBHSA-N
MW345.78 g/mol
LogP3.46
Rot. Bonds3

About (3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 42107462) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is (3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID42107462
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name(3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@@]1(C)Cc2ccc(Cl)cc2C(=O)O1
InChIInChI=1S/C18H16ClNO4/c1-18(17(22)20-14-5-3-4-6-15(14)23-2)10-11-7-8-12(19)9-13(11)16(21)24-18/h3-9H,10H2,1-2H3,(H,20,22)/t18-/m1/s1
InChIKeyHTSCTALTNOVXTL-GOSISDBHSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 7263264
dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 42107471
methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41493726
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
(3S)-N-(2-methoxydibenzofuran-3-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8573037
dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 41493733
N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 16556968
6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4904536
N-(4-chloro-2-methylphenyl)-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 110438923
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308
(3R)-6-chloro-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-4H-isochromene-3-carboxamide
CID 41092291
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014

Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 42107462) is (3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is COc1ccccc1NC(=O)[C@@]1(C)Cc2ccc(Cl)cc2C(=O)O1.
What is the InChIKey of (3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is HTSCTALTNOVXTL-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-18(17(22)20-14-5-3-4-6-15(14)23-2)10-11-7-8-12(19)9-13(11)16(21)24-18/h3-9H,10H2,1-2H3,(H,20,22)/t18-/m1/s1.
What are the key properties of (3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 345.78 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 42107462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).