(3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C19H17NO4 — CID 7378930

IUPAC(3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1ccc(C(=O)CNC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C19H17NO4/c1-12-6-8-13(9-7-12)16(21)11-20-18(22)17-10-14-4-2-3-5-15(14)19(23)24-17/h2-9,17H,10-11H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyLSSQFDXCNCLSAB-KRWDZBQOSA-N
MW323.35 g/mol
LogP2.08
Rot. Bonds4

About (3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 7378930) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID7378930
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1ccc(C(=O)CNC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C19H17NO4/c1-12-6-8-13(9-7-12)16(21)11-20-18(22)17-10-14-4-2-3-5-15(14)19(23)24-17/h2-9,17H,10-11H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyLSSQFDXCNCLSAB-KRWDZBQOSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 134039442
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
(3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 36821432
(3R)-N-[[2-(methoxymethyl)phenyl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30855892
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 9117473
N-(2-methyl-2-piperidin-1-ylpropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51175479
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444
(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771
(3R)-1-oxo-N-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3,4-dihydroisochromene-3-carboxamide
CID 94002234
N-benzhydryl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51174866
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 7378930) is (3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1ccc(C(=O)CNC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of (3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is LSSQFDXCNCLSAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-6-8-13(9-7-12)16(21)11-20-18(22)17-10-14-4-2-3-5-15(14)19(23)24-17/h2-9,17H,10-11H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-methylphenyl)-2-oxoethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 7378930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).