(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C17H15NO4 — CID 753364

IUPAC(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H15NO4/c1-21-14-9-5-4-8-13(14)18-16(19)15-10-11-6-2-3-7-12(11)17(20)22-15/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyUARFTOLIAMMRQV-HNNXBMFYSA-N
MW297.31 g/mol
LogP2.42
Rot. Bonds3

About (3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 753364) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID753364
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H15NO4/c1-21-14-9-5-4-8-13(14)18-16(19)15-10-11-6-2-3-7-12(11)17(20)22-15/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyUARFTOLIAMMRQV-HNNXBMFYSA-N
XLogP2.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 17392144
N-(4-benzamido-2,5-dimethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024704
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 5111630
(3R)-N-[2-[hydroxy(diphenyl)methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 41093830
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3R)-1-oxo-N-(2-piperidin-1-ylphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 25409056
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 753364) is (3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is COc1ccccc1NC(=O)[C@@H]1Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is UARFTOLIAMMRQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-21-14-9-5-4-8-13(14)18-16(19)15-10-11-6-2-3-7-12(11)17(20)22-15/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 297.31 g/mol, XLogP of 2.42, 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)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 753364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).