N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide

C22H20N2O4 — CID 9369100

IUPACN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)Cc2ccccc2C1=O)c1cc2ccccc2o1
InChIInChI=1S/C22H20N2O4/c1-14(19-12-16-7-3-5-9-18(16)28-19)23-20(25)10-11-24-21(26)13-15-6-2-4-8-17(15)22(24)27/h2-9,12,14H,10-11,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyGUKRWSYQPLCHGU-AWEZNQCLSA-N
MW376.41 g/mol
LogP3.23
Rot. Bonds5

About N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide (PubChem CID 9369100) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
PubChem CID9369100
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)Cc2ccccc2C1=O)c1cc2ccccc2o1
InChIInChI=1S/C22H20N2O4/c1-14(19-12-16-7-3-5-9-18(16)28-19)23-20(25)10-11-24-21(26)13-15-6-2-4-8-17(15)22(24)27/h2-9,12,14H,10-11,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyGUKRWSYQPLCHGU-AWEZNQCLSA-N
XLogP3.23
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-4-(2,5-dioxoimidazolidin-1-yl)butanamide
CID 84993401
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 9426622
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 26238936
3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide
CID 51936839
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9258574
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 11930021
N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344
N-[1-(1-benzofuran-2-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60854523
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(1-benzofuran-2-yl)ethyl]propanamide
CID 42950327

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide (CID 9369100) is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide is C[C@H](NC(=O)CCN1C(=O)Cc2ccccc2C1=O)c1cc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The InChIKey is GUKRWSYQPLCHGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-14(19-12-16-7-3-5-9-18(16)28-19)23-20(25)10-11-24-21(26)13-15-6-2-4-8-17(15)22(24)27/h2-9,12,14H,10-11,13H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide has a molecular weight of 376.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 9369100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).