(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione

C17H12F3N3O2 — CID 9312556

IUPAC(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@@H](/C=N/CC(F)(F)F)C(=O)N1c1ccccn1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)10-21-9-13-11-5-1-2-6-12(11)15(24)23(16(13)25)14-7-3-4-8-22-14/h1-9,13H,10H2/b21-9+/t13-/m1/s1
InChIKeyBEFWBTWBDWOMPW-FCQRQVBFSA-N
MW347.30 g/mol
LogP2.99
Rot. Bonds3

About (4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione

(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 9312556) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is (4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID9312556
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@@H](/C=N/CC(F)(F)F)C(=O)N1c1ccccn1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)10-21-9-13-11-5-1-2-6-12(11)15(24)23(16(13)25)14-7-3-4-8-22-14/h1-9,13H,10H2/b21-9+/t13-/m1/s1
InChIKeyBEFWBTWBDWOMPW-FCQRQVBFSA-N
XLogP2.99
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
CID 7410774
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate
CID 9312398
4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821664
2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312367
(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821871
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9311986
1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile
CID 9312491
(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312120
(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7698512
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283

Frequently Asked Questions

What is the IUPAC name of (4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione (CID 9312556) is (4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione is O=C1c2ccccc2[C@@H](/C=N/CC(F)(F)F)C(=O)N1c1ccccn1.
What is the InChIKey of (4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is BEFWBTWBDWOMPW-FCQRQVBFSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)10-21-9-13-11-5-1-2-6-12(11)15(24)23(16(13)25)14-7-3-4-8-22-14/h1-9,13H,10H2/b21-9+/t13-/m1/s1.
What are the key properties of (4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione?
(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 347.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9312556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).