N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

C21H18FN3O6 — CID 24883488

IUPACN-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESC1=CC(=CC(=C1)OCCF)NC(=O)CCC(=O)NC2=CC3=C(C=C2)C(=O)NC(=O)C3=O
InChIInChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
InChIKeyDQXBKUVWJSZHSI-UHFFFAOYSA-N
MW427.40 g/mol
LogP0.80
Rot. Bonds8

About N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide (PubChem CID 24883488) has the molecular formula C21H18FN3O6 and a molecular weight of 427.40 g/mol. Its IUPAC name is N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.

Molecular Properties

Compound NameN-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
PubChem CID24883488
Molecular FormulaC21H18FN3O6
Molecular Weight427.40 g/mol
Exact Mass427.12
IUPAC NameN-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide
SMILESC1=CC(=CC(=C1)OCCF)NC(=O)CCC(=O)NC2=CC3=C(C=C2)C(=O)NC(=O)C3=O
InChIInChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
InChIKeyDQXBKUVWJSZHSI-UHFFFAOYSA-N
XLogP0.80
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity730

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide with MolForge

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Related Compounds

Flutolanil
CID 47898
Mepronil
CID 41632
2-methoxy-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 11594984
N-(2-Methoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11646889
N-(4-Methoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11552973
2-methoxy-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 11609502
N-(3-Methoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11654098
N-(3-Propoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11683258
N-(4-ethoxyphenyl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 17582183
N-(3-Ethoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11711242
4-Acetylamino-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-benzamide
CID 975870
Antiviral agent 55
CID 1415287

Frequently Asked Questions

What is the IUPAC name of N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide?
The IUPAC name of N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide (CID 24883488) is N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide.
What is the SMILES notation for N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide?
The canonical SMILES for N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide is C1=CC(=CC(=C1)OCCF)NC(=O)CCC(=O)NC2=CC3=C(C=C2)C(=O)NC(=O)C3=O.
What is the InChIKey of N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide?
The InChIKey is DQXBKUVWJSZHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30).
What are the key properties of N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide?
N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide has a molecular weight of 427.40 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide is sourced from PubChem (CID 24883488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).