12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C15H10BrFN4O2S — CID 55727620

IUPAC12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(COc3ccc(F)cc3Br)nnc12
InChIInChI=1S/C15H10BrFN4O2S/c1-20-14(22)13-10(4-5-24-13)21-12(18-19-15(20)21)7-23-11-3-2-8(17)6-9(11)16/h2-6H,7H2,1H3
InChIKeyMZHVDWXIDBBKGD-UHFFFAOYSA-N
MW409.24 g/mol
LogP3.12
Rot. Bonds3

About 12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 55727620) has the molecular formula C15H10BrFN4O2S and a molecular weight of 409.24 g/mol. Its IUPAC name is 12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID55727620
Molecular FormulaC15H10BrFN4O2S
Molecular Weight409.24 g/mol
Exact Mass407.97
IUPAC Name12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(COc3ccc(F)cc3Br)nnc12
InChIInChI=1S/C15H10BrFN4O2S/c1-20-14(22)13-10(4-5-24-13)21-12(18-19-15(20)21)7-23-11-3-2-8(17)6-9(11)16/h2-6H,7H2,1H3
InChIKeyMZHVDWXIDBBKGD-UHFFFAOYSA-N
XLogP3.12
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 55727620) is 12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cn1c(=O)c2sccc2n2c(COc3ccc(F)cc3Br)nnc12.
What is the InChIKey of 12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is MZHVDWXIDBBKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN4O2S/c1-20-14(22)13-10(4-5-24-13)21-12(18-19-15(20)21)7-23-11-3-2-8(17)6-9(11)16/h2-6H,7H2,1H3.
What are the key properties of 12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 409.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2-bromo-4-fluorophenoxy)methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 55727620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).