11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

C15H8BrFN4O2S — CID 11632855

IUPAC11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
SMILESCc1nc(-c2ccc(Br)cc2F)nc2sc3c(=O)[nH]c(=O)[nH]c3c12
InChIInChI=1S/C15H8BrFN4O2S/c1-5-9-10-11(13(22)21-15(23)19-10)24-14(9)20-12(18-5)7-3-2-6(16)4-8(7)17/h2-4H,1H3,(H2,19,21,22,23)
InChIKeyIYNDZWAMVLTOMC-UHFFFAOYSA-N
MW407.22 g/mol
LogP3.10
Rot. Bonds1

About 11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (PubChem CID 11632855) has the molecular formula C15H8BrFN4O2S and a molecular weight of 407.22 g/mol. Its IUPAC name is 11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.

Molecular Properties

Compound Name11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
PubChem CID11632855
Molecular FormulaC15H8BrFN4O2S
Molecular Weight407.22 g/mol
Exact Mass405.95
IUPAC Name11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
SMILESCc1nc(-c2ccc(Br)cc2F)nc2sc3c(=O)[nH]c(=O)[nH]c3c12
InChIInChI=1S/C15H8BrFN4O2S/c1-5-9-10-11(13(22)21-15(23)19-10)24-14(9)20-12(18-5)7-3-2-6(16)4-8(7)17/h2-4H,1H3,(H2,19,21,22,23)
InChIKeyIYNDZWAMVLTOMC-UHFFFAOYSA-N
XLogP3.10
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The IUPAC name of 11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (CID 11632855) is 11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.
What is the SMILES notation for 11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The canonical SMILES for 11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is Cc1nc(-c2ccc(Br)cc2F)nc2sc3c(=O)[nH]c(=O)[nH]c3c12.
What is the InChIKey of 11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The InChIKey is IYNDZWAMVLTOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrFN4O2S/c1-5-9-10-11(13(22)21-15(23)19-10)24-14(9)20-12(18-5)7-3-2-6(16)4-8(7)17/h2-4H,1H3,(H2,19,21,22,23).
What are the key properties of 11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione has a molecular weight of 407.22 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is sourced from PubChem (CID 11632855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).