1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C21H25N3O6S — CID 71829206

IUPAC1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCOC(C)(C)C2)cc2c1OCO2
InChIInChI=1S/C21H25N3O6S/c1-21(2)8-12(4-5-30-21)24-19-16(20(26)23-24)18(31-9-15(25)22-19)11-6-13(27-3)17-14(7-11)28-10-29-17/h6-7,12,18H,4-5,8-10H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyHDVPSPKJGKPLCU-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.82
Rot. Bonds3

About 1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 71829206) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID71829206
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCOC(C)(C)C2)cc2c1OCO2
InChIInChI=1S/C21H25N3O6S/c1-21(2)8-12(4-5-30-21)24-19-16(20(26)23-24)18(31-9-15(25)22-19)11-6-13(27-3)17-14(7-11)28-10-29-17/h6-7,12,18H,4-5,8-10H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyHDVPSPKJGKPLCU-UHFFFAOYSA-N
XLogP2.82
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-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-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 71829206) is 1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-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-(7-methoxy-1,3-benzodioxol-5-yl)-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-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1cc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCOC(C)(C)C2)cc2c1OCO2.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is HDVPSPKJGKPLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-21(2)8-12(4-5-30-21)24-19-16(20(26)23-24)18(31-9-15(25)22-19)11-6-13(27-3)17-14(7-11)28-10-29-17/h6-7,12,18H,4-5,8-10H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 447.51 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 71829206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).