7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C19H19FN4O4S — CID 46341336

IUPAC7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2N1
InChIInChI=1S/C19H19FN4O4S/c20-14-3-1-2-4-17(14)23-7-9-24(10-8-23)29(27,28)13-5-6-15-16(11-13)22-19(26)12-18(25)21-15/h1-6,11H,7-10,12H2,(H,21,25)(H,22,26)
InChIKeyJPWYSIAXWBXFKX-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.62
Rot. Bonds3

About 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 46341336) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID46341336
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC Name7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2N1
InChIInChI=1S/C19H19FN4O4S/c20-14-3-1-2-4-17(14)23-7-9-24(10-8-23)29(27,28)13-5-6-15-16(11-13)22-19(26)12-18(25)21-15/h1-6,11H,7-10,12H2,(H,21,25)(H,22,26)
InChIKeyJPWYSIAXWBXFKX-UHFFFAOYSA-N
XLogP1.62
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 46341336) is 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2N1.
What is the InChIKey of 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is JPWYSIAXWBXFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c20-14-3-1-2-4-17(14)23-7-9-24(10-8-23)29(27,28)13-5-6-15-16(11-13)22-19(26)12-18(25)21-15/h1-6,11H,7-10,12H2,(H,21,25)(H,22,26).
What are the key properties of 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 418.45 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 46341336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).