1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C18H21N3O3S — CID 135632398

IUPAC1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)(C)n1ncc2c1NC(=O)CSC2c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21N3O3S/c1-18(2,3)21-17-12(9-19-21)16(25-10-15(22)20-17)11-4-5-13-14(8-11)24-7-6-23-13/h4-5,8-9,16H,6-7,10H2,1-3H3,(H,20,22)
InChIKeyQAILMOLUGORKIM-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.18
Rot. Bonds1

About 1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632398) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632398
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)(C)n1ncc2c1NC(=O)CSC2c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21N3O3S/c1-18(2,3)21-17-12(9-19-21)16(25-10-15(22)20-17)11-4-5-13-14(8-11)24-7-6-23-13/h4-5,8-9,16H,6-7,10H2,1-3H3,(H,20,22)
InChIKeyQAILMOLUGORKIM-UHFFFAOYSA-N
XLogP3.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 662274
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(4-methoxyphenyl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3292758
1-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-4-(4-isopropoxy-phenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e] [1,4]thiazepin-7-one
CID 3830462
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 3845023
4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 2967233
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3781011
4-(3-Methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546835
(4R,6S)-4-(3-methoxy-4-phenoxyphenyl)-3,6-dimethyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136244265
4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 135656058
4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 135656059
4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 4519318
4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632372

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632398) is 1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)(C)n1ncc2c1NC(=O)CSC2c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is QAILMOLUGORKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-18(2,3)21-17-12(9-19-21)16(25-10-15(22)20-17)11-4-5-13-14(8-11)24-7-6-23-13/h4-5,8-9,16H,6-7,10H2,1-3H3,(H,20,22).
What are the key properties of 1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 359.45 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).