4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C14H12BrN3O3S — CID 135635564

IUPAC4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2cc(Br)cc3c2OCOC3)c2cn[nH]c2N1
InChIInChI=1S/C14H12BrN3O3S/c15-8-1-7-4-20-6-21-12(7)9(2-8)13-10-3-16-18-14(10)17-11(19)5-22-13/h1-3,13H,4-6H2,(H2,16,17,18,19)
InChIKeySEXDFRWZOXTZNQ-UHFFFAOYSA-N
MW382.24 g/mol
LogP2.81
Rot. Bonds1

About 4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135635564) has the molecular formula C14H12BrN3O3S and a molecular weight of 382.24 g/mol. Its IUPAC name is 4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135635564
Molecular FormulaC14H12BrN3O3S
Molecular Weight382.24 g/mol
Exact Mass380.98
IUPAC Name4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2cc(Br)cc3c2OCOC3)c2cn[nH]c2N1
InChIInChI=1S/C14H12BrN3O3S/c15-8-1-7-4-20-6-21-12(7)9(2-8)13-10-3-16-18-14(10)17-11(19)5-22-13/h1-3,13H,4-6H2,(H2,16,17,18,19)
InChIKeySEXDFRWZOXTZNQ-UHFFFAOYSA-N
XLogP2.81
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135635564) is 4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CSC(c2cc(Br)cc3c2OCOC3)c2cn[nH]c2N1.
What is the InChIKey of 4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is SEXDFRWZOXTZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3S/c15-8-1-7-4-20-6-21-12(7)9(2-8)13-10-3-16-18-14(10)17-11(19)5-22-13/h1-3,13H,4-6H2,(H2,16,17,18,19).
What are the key properties of 4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 382.24 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4H-1,3-benzodioxin-8-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135635564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).