3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C23H21F3N4O2 — CID 164572232

IUPAC3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC/N=C(/C=C\N)c1ccc2c(=O)n(Cc3cccc(C(=O)NCC(F)(F)F)c3)ccc2c1
InChIInChI=1S/C23H21F3N4O2/c1-28-20(7-9-27)17-5-6-19-16(12-17)8-10-30(22(19)32)13-15-3-2-4-18(11-15)21(31)29-14-23(24,25)26/h2-12H,13-14,27H2,1H3,(H,29,31)/b9-7-,28-20-
InChIKeyYKMJPXNOVRLAPF-MESUDWLTSA-N
MW442.44 g/mol
LogP3.23
Rot. Bonds6

About 3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide

3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 164572232) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID164572232
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC/N=C(/C=C\N)c1ccc2c(=O)n(Cc3cccc(C(=O)NCC(F)(F)F)c3)ccc2c1
InChIInChI=1S/C23H21F3N4O2/c1-28-20(7-9-27)17-5-6-19-16(12-17)8-10-30(22(19)32)13-15-3-2-4-18(11-15)21(31)29-14-23(24,25)26/h2-12H,13-14,27H2,1H3,(H,29,31)/b9-7-,28-20-
InChIKeyYKMJPXNOVRLAPF-MESUDWLTSA-N
XLogP3.23
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-methyl-4-oxophthalazin-1-yl)-N-propylbenzamide
CID 3155239
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CID 3155242
3-[(3,5-Bis-trifluoromethyl-benzylamino)-methyl]-2,6,7-trimethyl-4-phenyl-2H-isoquinolin-1-one
CID 10459262
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 44610103
N-(diaminomethylidene)-4-[1-[4-(dimethylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269652
N-[2-Methyl-5-(3-methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-benzyl]-butyramide
CID 752688
2-(3-methyl-4-oxophthalazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 1448435
6-(3-aminopropyl)-N-(2-(dimethylamino)ethyl)-1-oxo-1,2-dihydrobenzo[h]isoquinoline-9-carboxamide
CID 44443527
N-cyclopropyl-4-methyl-3-(1-oxo-1,2-dihydroisoquinolin-7-yl)benzamide
CID 44580582
3-[2-(Dimethylamino)ethyl]-2-hydroxy-12-[4-(trifluoromethyl)phenyl]-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
CID 135950114
N-(2-methyl-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzyl)acetamide
CID 752685
N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]benzamide
CID 1885969

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 164572232) is 3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide is C/N=C(/C=C\N)c1ccc2c(=O)n(Cc3cccc(C(=O)NCC(F)(F)F)c3)ccc2c1.
What is the InChIKey of 3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is YKMJPXNOVRLAPF-MESUDWLTSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-28-20(7-9-27)17-5-6-19-16(12-17)8-10-30(22(19)32)13-15-3-2-4-18(11-15)21(31)29-14-23(24,25)26/h2-12H,13-14,27H2,1H3,(H,29,31)/b9-7-,28-20-.
What are the key properties of 3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 442.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-1-oxoisoquinolin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 164572232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).