5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one

C18H18Br2N4O3S2 — CID 162188486

IUPAC5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one
SMILESCc1sc2c(c1Br)COCC(=O)N2.Cc1sc2c(c1Br)COCc1nnc(C)n1-2
InChIInChI=1S/C10H10BrN3OS.C8H8BrNO2S/c1-5-9(11)7-3-15-4-8-13-12-6(2)14(8)10(7)16-5;1-4-7(9)5-2-12-3-6(11)10-8(5)13-4/h3-4H2,1-2H3;2-3H2,1H3,(H,10,11)
InChIKeyZPZBRIOFGBDUPA-UHFFFAOYSA-N
MW562.31 g/mol
LogP5.03
Rot. Bonds

About 5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one

5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one (PubChem CID 162188486) has the molecular formula C18H18Br2N4O3S2 and a molecular weight of 562.31 g/mol. Its IUPAC name is 5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one.

Molecular Properties

Compound Name5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one
PubChem CID162188486
Molecular FormulaC18H18Br2N4O3S2
Molecular Weight562.31 g/mol
Exact Mass559.92
IUPAC Name5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one
SMILESCc1sc2c(c1Br)COCC(=O)N2.Cc1sc2c(c1Br)COCc1nnc(C)n1-2
InChIInChI=1S/C10H10BrN3OS.C8H8BrNO2S/c1-5-9(11)7-3-15-4-8-13-12-6(2)14(8)10(7)16-5;1-4-7(9)5-2-12-3-6(11)10-8(5)13-4/h3-4H2,1-2H3;2-3H2,1H3,(H,10,11)
InChIKeyZPZBRIOFGBDUPA-UHFFFAOYSA-N
XLogP5.03
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.31
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one?
The IUPAC name of 5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one (CID 162188486) is 5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one.
What is the SMILES notation for 5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one?
The canonical SMILES for 5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one is Cc1sc2c(c1Br)COCC(=O)N2.Cc1sc2c(c1Br)COCc1nnc(C)n1-2.
What is the InChIKey of 5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one?
The InChIKey is ZPZBRIOFGBDUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS.C8H8BrNO2S/c1-5-9(11)7-3-15-4-8-13-12-6(2)14(8)10(7)16-5;1-4-7(9)5-2-12-3-6(11)10-8(5)13-4/h3-4H2,1-2H3;2-3H2,1H3,(H,10,11).
What are the key properties of 5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one?
5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one has a molecular weight of 562.31 g/mol, XLogP of 5.03, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene;6-bromo-7-methyl-1,5-dihydrothieno[2,3-e][1,4]oxazepin-2-one is sourced from PubChem (CID 162188486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).