3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone

C23H30BrN3O4S — CID 167588438

IUPAC3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone
SMILESBrC1=CCc2ncc3nc(C4CCOCC4)cn3c21.CS(C)(=O)=CC(=O)C1CCOCC1
InChIInChI=1S/C14H14BrN3O.C9H16O3S/c15-10-1-2-11-14(10)18-8-12(17-13(18)7-16-11)9-3-5-19-6-4-9;1-13(2,11)7-9(10)8-3-5-12-6-4-8/h1,7-9H,2-6H2;7-8H,3-6H2,1-2H3
InChIKeyICLVXJZKCIAJMP-UHFFFAOYSA-N
MW524.48 g/mol
LogP3.24
Rot. Bonds3

About 3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone

3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone (PubChem CID 167588438) has the molecular formula C23H30BrN3O4S and a molecular weight of 524.48 g/mol. Its IUPAC name is 3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone
PubChem CID167588438
Molecular FormulaC23H30BrN3O4S
Molecular Weight524.48 g/mol
Exact Mass523.11
IUPAC Name3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone
SMILESBrC1=CCc2ncc3nc(C4CCOCC4)cn3c21.CS(C)(=O)=CC(=O)C1CCOCC1
InChIInChI=1S/C14H14BrN3O.C9H16O3S/c15-10-1-2-11-14(10)18-8-12(17-13(18)7-16-11)9-3-5-19-6-4-9;1-13(2,11)7-9(10)8-3-5-12-6-4-8/h1,7-9H,2-6H2;7-8H,3-6H2,1-2H3
InChIKeyICLVXJZKCIAJMP-UHFFFAOYSA-N
XLogP3.24
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-cyclohexyl-3-(oxolan-3-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 167623399
11-[(2R,4R)-2-methylpiperidin-4-yl]-3-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 167533915
11-[(2S,4S)-2-methylpiperidin-4-yl]-3-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 167533918
1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one
CID 167605504
1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one
CID 167605505
4-(11-piperidin-4-yl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one
CID 167588651
tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate
CID 167549629
3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 167547433
5-bromo-2-(oxolan-3-yl)imidazo[1,2-a]pyridine
CID 117131122
[2-(oxan-4-yl)imidazo[1,2-b]pyridazin-6-yl]methanol
CID 156518758
7-bromo-2-(oxan-4-yl)imidazo[1,2-a]pyridine
CID 117133635
2-[7-ethoxy-2-(oxan-4-yl)imidazo[1,2-a]pyridin-6-yl]-1-[6-(methoxymethyl)-2-pyridinyl]ethanone
CID 164986455

Frequently Asked Questions

What is the IUPAC name of 3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone?
The IUPAC name of 3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone (CID 167588438) is 3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone?
The canonical SMILES for 3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone is BrC1=CCc2ncc3nc(C4CCOCC4)cn3c21.CS(C)(=O)=CC(=O)C1CCOCC1.
What is the InChIKey of 3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone?
The InChIKey is ICLVXJZKCIAJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O.C9H16O3S/c15-10-1-2-11-14(10)18-8-12(17-13(18)7-16-11)9-3-5-19-6-4-9;1-13(2,11)7-9(10)8-3-5-12-6-4-8/h1,7-9H,2-6H2;7-8H,3-6H2,1-2H3.
What are the key properties of 3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone?
3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone has a molecular weight of 524.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 167588438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).