3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide

C19H19N3O3 — CID 110743725

IUPAC3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NCC2CNC(=O)c3ccccc32)c1
InChIInChI=1S/C19H19N3O3/c1-12(23)22-15-6-4-5-13(9-15)18(24)20-10-14-11-21-19(25)17-8-3-2-7-16(14)17/h2-9,14H,10-11H2,1H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyCDULKWUQWQIMRK-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.90
Rot. Bonds4

About 3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide

3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide (PubChem CID 110743725) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide
PubChem CID110743725
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NCC2CNC(=O)c3ccccc32)c1
InChIInChI=1S/C19H19N3O3/c1-12(23)22-15-6-4-5-13(9-15)18(24)20-10-14-11-21-19(25)17-8-3-2-7-16(14)17/h2-9,14H,10-11H2,1H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyCDULKWUQWQIMRK-UHFFFAOYSA-N
XLogP1.90
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide?
The IUPAC name of 3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide (CID 110743725) is 3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide?
The canonical SMILES for 3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide is CC(=O)Nc1cccc(C(=O)NCC2CNC(=O)c3ccccc32)c1.
What is the InChIKey of 3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide?
The InChIKey is CDULKWUQWQIMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12(23)22-15-6-4-5-13(9-15)18(24)20-10-14-11-21-19(25)17-8-3-2-7-16(14)17/h2-9,14H,10-11H2,1H3,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of 3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide?
3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide has a molecular weight of 337.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide is sourced from PubChem (CID 110743725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).