6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C23H18FN3O4S — CID 20917823

IUPAC6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H18FN3O4S/c24-18-8-7-17(14-27-22(28)19-6-3-10-25-21(19)23(27)29)20(12-18)32(30,31)26-11-9-15-4-1-2-5-16(15)13-26/h1-8,10,12H,9,11,13-14H2
InChIKeyNNWJTCOZXUNLIL-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.76
Rot. Bonds4

About 6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20917823) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is 6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20917823
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Name6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H18FN3O4S/c24-18-8-7-17(14-27-22(28)19-6-3-10-25-21(19)23(27)29)20(12-18)32(30,31)26-11-9-15-4-1-2-5-16(15)13-26/h1-8,10,12H,9,11,13-14H2
InChIKeyNNWJTCOZXUNLIL-UHFFFAOYSA-N
XLogP2.76
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20917823) is 6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is NNWJTCOZXUNLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c24-18-8-7-17(14-27-22(28)19-6-3-10-25-21(19)23(27)29)20(12-18)32(30,31)26-11-9-15-4-1-2-5-16(15)13-26/h1-8,10,12H,9,11,13-14H2.
What are the key properties of 6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 451.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluorophenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20917823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).