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

C19H23N3O3S — CID 661120

IUPAC1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2ccccc2)CCO1
InChIInChI=1S/C19H23N3O3S/c1-19(2)10-13(8-9-25-19)22-17-15(18(24)21-22)16(26-11-14(23)20-17)12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyXZMYEIIKMSLVAL-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.08
Rot. Bonds2

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

1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 661120) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID661120
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2ccccc2)CCO1
InChIInChI=1S/C19H23N3O3S/c1-19(2)10-13(8-9-25-19)22-17-15(18(24)21-22)16(26-11-14(23)20-17)12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyXZMYEIIKMSLVAL-UHFFFAOYSA-N
XLogP3.08
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 661120) is 1-(2,2-dimethyloxan-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-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2ccccc2)CCO1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is XZMYEIIKMSLVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-19(2)10-13(8-9-25-19)22-17-15(18(24)21-22)16(26-11-14(23)20-17)12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 373.48 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 661120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).