4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one

C14H11BrN2OS — CID 79296402

IUPAC4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
SMILESO=C1Nc2ccc(Br)cc2N2CCc3sccc3C12
InChIInChI=1S/C14H11BrN2OS/c15-8-1-2-10-11(7-8)17-5-3-12-9(4-6-19-12)13(17)14(18)16-10/h1-2,4,6-7,13H,3,5H2,(H,16,18)
InChIKeyDJZIHIUJYKGTEA-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.57
Rot. Bonds

About 4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one

4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one (PubChem CID 79296402) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one.

Molecular Properties

Compound Name4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
PubChem CID79296402
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
SMILESO=C1Nc2ccc(Br)cc2N2CCc3sccc3C12
InChIInChI=1S/C14H11BrN2OS/c15-8-1-2-10-11(7-8)17-5-3-12-9(4-6-19-12)13(17)14(18)16-10/h1-2,4,6-7,13H,3,5H2,(H,16,18)
InChIKeyDJZIHIUJYKGTEA-UHFFFAOYSA-N
XLogP3.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
The IUPAC name of 4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one (CID 79296402) is 4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one.
What is the SMILES notation for 4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
The canonical SMILES for 4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one is O=C1Nc2ccc(Br)cc2N2CCc3sccc3C12.
What is the InChIKey of 4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
The InChIKey is DJZIHIUJYKGTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-8-1-2-10-11(7-8)17-5-3-12-9(4-6-19-12)13(17)14(18)16-10/h1-2,4,6-7,13H,3,5H2,(H,16,18).
What are the key properties of 4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one?
4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one has a molecular weight of 335.23 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one is sourced from PubChem (CID 79296402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).