3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one

C12H13BrN2O3S — CID 134357890

IUPAC3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one
SMILESO=C1Nc2cc(Br)ccc2S(=O)(=O)N2CCCCC12
InChIInChI=1S/C12H13BrN2O3S/c13-8-4-5-11-9(7-8)14-12(16)10-3-1-2-6-15(10)19(11,17)18/h4-5,7,10H,1-3,6H2,(H,14,16)
InChIKeyAVMAACZBJWERNI-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.94
Rot. Bonds

About 3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one

3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one (PubChem CID 134357890) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one.

Molecular Properties

Compound Name3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one
PubChem CID134357890
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one
SMILESO=C1Nc2cc(Br)ccc2S(=O)(=O)N2CCCCC12
InChIInChI=1S/C12H13BrN2O3S/c13-8-4-5-11-9(7-8)14-12(16)10-3-1-2-6-15(10)19(11,17)18/h4-5,7,10H,1-3,6H2,(H,14,16)
InChIKeyAVMAACZBJWERNI-UHFFFAOYSA-N
XLogP1.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one?
The IUPAC name of 3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one (CID 134357890) is 3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one.
What is the SMILES notation for 3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one?
The canonical SMILES for 3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one is O=C1Nc2cc(Br)ccc2S(=O)(=O)N2CCCCC12.
What is the InChIKey of 3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one?
The InChIKey is AVMAACZBJWERNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c13-8-4-5-11-9(7-8)14-12(16)10-3-1-2-6-15(10)19(11,17)18/h4-5,7,10H,1-3,6H2,(H,14,16).
What are the key properties of 3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one?
3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one has a molecular weight of 345.22 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-12,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepin-6-one is sourced from PubChem (CID 134357890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).