N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

C18H17N3O3 — CID 110690475

IUPACN-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)C2Cc3ccccc3C(=O)N2)c1
InChIInChI=1S/C18H17N3O3/c1-11(22)19-13-6-4-7-14(10-13)20-18(24)16-9-12-5-2-3-8-15(12)17(23)21-16/h2-8,10,16H,9H2,1H3,(H,19,22)(H,20,24)(H,21,23)
InChIKeyVYPSSFXKSSMSBJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.94
Rot. Bonds3

About N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 110690475) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID110690475
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)C2Cc3ccccc3C(=O)N2)c1
InChIInChI=1S/C18H17N3O3/c1-11(22)19-13-6-4-7-14(10-13)20-18(24)16-9-12-5-2-3-8-15(12)17(23)21-16/h2-8,10,16H,9H2,1H3,(H,19,22)(H,20,24)(H,21,23)
InChIKeyVYPSSFXKSSMSBJ-UHFFFAOYSA-N
XLogP1.94
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)amino]benzoate
CID 110690478
N-(4-fluorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690445
N-(2,3-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690503
1-oxo-N-pyrimidin-2-yl-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690484
N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690446
N-(2,4-dichlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690499
(3S)-1-oxo-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 117076188
N-(2-cyanophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690506
(3R)-N-[2-(3-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 102260246
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370
(2R)-N-(3-acetamidophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 41045133
(2S)-N-[3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 61179485

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 110690475) is N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is CC(=O)Nc1cccc(NC(=O)C2Cc3ccccc3C(=O)N2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is VYPSSFXKSSMSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11(22)19-13-6-4-7-14(10-13)20-18(24)16-9-12-5-2-3-8-15(12)17(23)21-16/h2-8,10,16H,9H2,1H3,(H,19,22)(H,20,24)(H,21,23).
What are the key properties of N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 110690475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).