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

C20H19FN2O3 — CID 9426622

IUPAC3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)Cc2ccccc2C1=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3/c1-13(14-6-8-16(21)9-7-14)22-18(24)10-11-23-19(25)12-15-4-2-3-5-17(15)20(23)26/h2-9,13H,10-12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyJZLPOGULNAXRGR-ZDUSSCGKSA-N
MW354.38 g/mol
LogP2.62
Rot. Bonds5

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

3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 9426622) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID9426622
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)Cc2ccccc2C1=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O3/c1-13(14-6-8-16(21)9-7-14)22-18(24)10-11-23-19(25)12-15-4-2-3-5-17(15)20(23)26/h2-9,13H,10-12H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyJZLPOGULNAXRGR-ZDUSSCGKSA-N
XLogP2.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
4-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 41014156
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9369100
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-phenylphenyl)ethyl]propanamide
CID 27782319
3-(1,3-dioxoisoindol-2-yl)-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 42896543
1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 9317894
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9258574
3-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100772662
3-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)-phenylmethyl]propanamide
CID 55583655
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
N-[1-(4-fluorophenyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18135586
3-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]propanamide
CID 55657850

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (CID 9426622) is 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is C[C@H](NC(=O)CCN1C(=O)Cc2ccccc2C1=O)c1ccc(F)cc1.
What is the InChIKey of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is JZLPOGULNAXRGR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-13(14-6-8-16(21)9-7-14)22-18(24)10-11-23-19(25)12-15-4-2-3-5-17(15)20(23)26/h2-9,13H,10-12H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide?
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 354.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 9426622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).