7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C20H21FN4O4S — CID 22516549

IUPAC7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2NC1=O
InChIInChI=1S/C20H21FN4O4S/c1-13-19(26)22-16-7-6-14(12-17(16)23-20(13)27)30(28,29)25-10-8-24(9-11-25)18-5-3-2-4-15(18)21/h2-7,12-13H,8-11H2,1H3,(H,22,26)(H,23,27)
InChIKeyVWWOQAVEPXBFEX-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.86
Rot. Bonds3

About 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 22516549) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID22516549
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2NC1=O
InChIInChI=1S/C20H21FN4O4S/c1-13-19(26)22-16-7-6-14(12-17(16)23-20(13)27)30(28,29)25-10-8-24(9-11-25)18-5-3-2-4-15(18)21/h2-7,12-13H,8-11H2,1H3,(H,22,26)(H,23,27)
InChIKeyVWWOQAVEPXBFEX-UHFFFAOYSA-N
XLogP1.86
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.86
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-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 22516549) is 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2NC1=O.
What is the InChIKey of 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is VWWOQAVEPXBFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-13-19(26)22-16-7-6-14(12-17(16)23-20(13)27)30(28,29)25-10-8-24(9-11-25)18-5-3-2-4-15(18)21/h2-7,12-13H,8-11H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 432.48 g/mol, XLogP of 1.86, 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-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 22516549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).