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

C17H19N3O3S — CID 71707210

IUPAC1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2ccccc2)c2c(n(C3CCOCC3)[nH]c2=O)N1
InChIInChI=1S/C17H19N3O3S/c21-13-10-24-15(11-4-2-1-3-5-11)14-16(18-13)20(19-17(14)22)12-6-8-23-9-7-12/h1-5,12,15H,6-10H2,(H,18,21)(H,19,22)
InChIKeyNCSMSJLOQLSGMV-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.30
Rot. Bonds2

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

1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71707210) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71707210
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESO=C1CSC(c2ccccc2)c2c(n(C3CCOCC3)[nH]c2=O)N1
InChIInChI=1S/C17H19N3O3S/c21-13-10-24-15(11-4-2-1-3-5-11)14-16(18-13)20(19-17(14)22)12-6-8-23-9-7-12/h1-5,12,15H,6-10H2,(H,18,21)(H,19,22)
InChIKeyNCSMSJLOQLSGMV-UHFFFAOYSA-N
XLogP2.30
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71707210) is 1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is O=C1CSC(c2ccccc2)c2c(n(C3CCOCC3)[nH]c2=O)N1.
What is the InChIKey of 1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is NCSMSJLOQLSGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-13-10-24-15(11-4-2-1-3-5-11)14-16(18-13)20(19-17(14)22)12-6-8-23-9-7-12/h1-5,12,15H,6-10H2,(H,18,21)(H,19,22).
What are the key properties of 1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 345.42 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71707210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).