1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C16H18FN3O2S — CID 2968662

IUPAC1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O2S/c1-3-9(2)20-15-13(16(22)19-20)14(23-8-12(21)18-15)10-4-6-11(17)7-5-10/h4-7,9,14H,3,8H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyDPJBQLZWZOXUEU-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.06
Rot. Bonds3

About 1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 2968662) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID2968662
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O2S/c1-3-9(2)20-15-13(16(22)19-20)14(23-8-12(21)18-15)10-4-6-11(17)7-5-10/h4-7,9,14H,3,8H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyDPJBQLZWZOXUEU-UHFFFAOYSA-N
XLogP3.06
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 2968662) is 1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(F)cc1.
What is the InChIKey of 1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is DPJBQLZWZOXUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-3-9(2)20-15-13(16(22)19-20)14(23-8-12(21)18-15)10-4-6-11(17)7-5-10/h4-7,9,14H,3,8H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 335.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 2968662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).