(3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C18H16ClNO4 — CID 9151153

IUPAC(3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1Cc2ccc(Cl)cc2C(=O)O1
InChIInChI=1S/C18H16ClNO4/c1-23-15-5-3-2-4-12(15)10-20-17(21)16-8-11-6-7-13(19)9-14(11)18(22)24-16/h2-7,9,16H,8,10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyIJOFLOXRFJEDFH-INIZCTEOSA-N
MW345.78 g/mol
LogP2.75
Rot. Bonds4

About (3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 9151153) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is (3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID9151153
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name(3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1Cc2ccc(Cl)cc2C(=O)O1
InChIInChI=1S/C18H16ClNO4/c1-23-15-5-3-2-4-12(15)10-20-17(21)16-8-11-6-7-13(19)9-14(11)18(22)24-16/h2-7,9,16H,8,10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyIJOFLOXRFJEDFH-INIZCTEOSA-N
XLogP2.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[[2-(methoxymethyl)phenyl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30855892
(2R)-7-chloro-N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491288
(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 7464521
(2R)-5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26705156
(2S)-5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26705155
5-chloro-2-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 26586354
1-N-(2,5-dichlorophenyl)-2-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136510
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110374015
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110689662
(2S)-5-chloro-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 41267418
(2S,5R)-5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120783134

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 9151153) is (3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is COc1ccccc1CNC(=O)[C@@H]1Cc2ccc(Cl)cc2C(=O)O1.
What is the InChIKey of (3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is IJOFLOXRFJEDFH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-23-15-5-3-2-4-12(15)10-20-17(21)16-8-11-6-7-13(19)9-14(11)18(22)24-16/h2-7,9,16H,8,10H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 345.78 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 9151153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).