6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione

C19H18FN3O2 — CID 142210614

IUPAC6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione
SMILESCNc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)c(F)c1
InChIInChI=1S/C19H18FN3O2/c1-21-13-5-7-17(16(20)10-13)23-18(24)9-11-8-14(22-12-2-3-12)4-6-15(11)19(23)25/h4-8,10,12,21-22H,2-3,9H2,1H3
InChIKeyINFKNSAJDAICKA-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.17
Rot. Bonds4

About 6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione

6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione (PubChem CID 142210614) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione
PubChem CID142210614
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione
SMILESCNc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)c(F)c1
InChIInChI=1S/C19H18FN3O2/c1-21-13-5-7-17(16(20)10-13)23-18(24)9-11-8-14(22-12-2-3-12)4-6-15(11)19(23)25/h4-8,10,12,21-22H,2-3,9H2,1H3
InChIKeyINFKNSAJDAICKA-UHFFFAOYSA-N
XLogP3.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione with MolForge

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Related Compounds

2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 87935
PJ-34
CID 4858
2-(4-Methylphenyl)isoquinoline-1,3(2H,4H)-dione
CID 3739108
N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 11500289
N-Allyl-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11529998
N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 11536658
N-Propyl-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11624098
4-oxo-4-(piperidin-1-yl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanamide
CID 11639020
2-Methyl-6-methylamino-benzo[de]isoquinoline-1,3-dione
CID 3109741
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]benzamide
CID 39994248
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzamide
CID 126483567
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide
CID 126483601

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione (CID 142210614) is 6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione is CNc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)c(F)c1.
What is the InChIKey of 6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione?
The InChIKey is INFKNSAJDAICKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-21-13-5-7-17(16(20)10-13)23-18(24)9-11-8-14(22-12-2-3-12)4-6-15(11)19(23)25/h4-8,10,12,21-22H,2-3,9H2,1H3.
What are the key properties of 6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione?
6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione has a molecular weight of 339.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylamino)-2-[2-fluoro-4-(methylamino)phenyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 142210614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).