(4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione

C20H17FN2O4S — CID 7640296

IUPAC(4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@@H](/C=N/[C@H]2CCS(=O)(=O)C2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O4S/c21-13-5-7-15(8-6-13)23-19(24)17-4-2-1-3-16(17)18(20(23)25)11-22-14-9-10-28(26,27)12-14/h1-8,11,14,18H,9-10,12H2/b22-11+/t14-,18+/m0/s1
InChIKeyKVFZWEXLBRVUAN-YDEQVYEWSA-N
MW400.43 g/mol
LogP2.35
Rot. Bonds3

About (4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione

(4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione (PubChem CID 7640296) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is (4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
PubChem CID7640296
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Name(4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@@H](/C=N/[C@H]2CCS(=O)(=O)C2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O4S/c21-13-5-7-15(8-6-13)23-19(24)17-4-2-1-3-16(17)18(20(23)25)11-22-14-9-10-28(26,27)12-14/h1-8,11,14,18H,9-10,12H2/b22-11+/t14-,18+/m0/s1
InChIKeyKVFZWEXLBRVUAN-YDEQVYEWSA-N
XLogP2.35
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7640336
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9311986
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol
CID 5150731
2-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
CID 2407869
(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 7392601
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057842
2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312168
(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639680
ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate
CID 7838423

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione (CID 7640296) is (4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione is O=C1c2ccccc2[C@@H](/C=N/[C@H]2CCS(=O)(=O)C2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is KVFZWEXLBRVUAN-YDEQVYEWSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c21-13-5-7-15(8-6-13)23-19(24)17-4-2-1-3-16(17)18(20(23)25)11-22-14-9-10-28(26,27)12-14/h1-8,11,14,18H,9-10,12H2/b22-11+/t14-,18+/m0/s1.
What are the key properties of (4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione?
(4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 400.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7640296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).