(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C18H17NO4 — CID 7263264

IUPAC(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H17NO4/c1-18(11-12-7-3-4-8-13(12)16(20)23-18)17(21)19-14-9-5-6-10-15(14)22-2/h3-10H,11H2,1-2H3,(H,19,21)/t18-/m0/s1
InChIKeyLMGQXVPAKSXSBK-SFHVURJKSA-N
MW311.34 g/mol
LogP2.81
Rot. Bonds3

About (3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 7263264) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID7263264
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C18H17NO4/c1-18(11-12-7-3-4-8-13(12)16(20)23-18)17(21)19-14-9-5-6-10-15(14)22-2/h3-10H,11H2,1-2H3,(H,19,21)/t18-/m0/s1
InChIKeyLMGQXVPAKSXSBK-SFHVURJKSA-N
XLogP2.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 42107462
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
(3S)-N-(2-methoxydibenzofuran-3-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8573037
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 41046982
N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 16556968
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
3-methyl-N-[2-(2-methylpropylcarbamoyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134044672

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 7263264) is (3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is COc1ccccc1NC(=O)[C@]1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is LMGQXVPAKSXSBK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17NO4/c1-18(11-12-7-3-4-8-13(12)16(20)23-18)17(21)19-14-9-5-6-10-15(14)22-2/h3-10H,11H2,1-2H3,(H,19,21)/t18-/m0/s1.
What are the key properties of (3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 7263264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).