5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide

C14H16BrFN4OS — CID 121329832

IUPAC5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide
SMILESCC1(c2nc(Br)ccc2F)CS2(=O)=NCCCCC23N=C3N1
InChIInChI=1S/C14H16BrFN4OS/c1-13(11-9(16)4-5-10(15)18-11)8-22(21)14(12(19-13)20-14)6-2-3-7-17-22/h4-5H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyVAKANLKFPOPTBI-UHFFFAOYSA-N
MW387.28 g/mol
LogP2.56
Rot. Bonds1

About 5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide

5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide (PubChem CID 121329832) has the molecular formula C14H16BrFN4OS and a molecular weight of 387.28 g/mol. Its IUPAC name is 5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide.

Molecular Properties

Compound Name5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide
PubChem CID121329832
Molecular FormulaC14H16BrFN4OS
Molecular Weight387.28 g/mol
Exact Mass386.02
IUPAC Name5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide
SMILESCC1(c2nc(Br)ccc2F)CS2(=O)=NCCCCC23N=C3N1
InChIInChI=1S/C14H16BrFN4OS/c1-13(11-9(16)4-5-10(15)18-11)8-22(21)14(12(19-13)20-14)6-2-3-7-17-22/h4-5H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyVAKANLKFPOPTBI-UHFFFAOYSA-N
XLogP2.56
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide?
The IUPAC name of 5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide (CID 121329832) is 5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide.
What is the SMILES notation for 5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide?
The canonical SMILES for 5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide is CC1(c2nc(Br)ccc2F)CS2(=O)=NCCCCC23N=C3N1.
What is the InChIKey of 5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide?
The InChIKey is VAKANLKFPOPTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4OS/c1-13(11-9(16)4-5-10(15)18-11)8-22(21)14(12(19-13)20-14)6-2-3-7-17-22/h4-5H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide?
5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide has a molecular weight of 387.28 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-3-fluoro-2-pyridinyl)-5-methyl-7λ6-thia-2,4,8-triazatricyclo[5.5.0.01,3]dodeca-2,7-diene 7-oxide is sourced from PubChem (CID 121329832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).