4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C26H24BrClN6OS — CID 544803

IUPAC4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESClc1ccccc1C1=NCc2nnc(N3CCN(CCOc4ccccc4)CC3)n2-c2sc(Br)cc21
InChIInChI=1S/C26H24BrClN6OS/c27-22-16-20-24(19-8-4-5-9-21(19)28)29-17-23-30-31-26(34(23)25(20)36-22)33-12-10-32(11-13-33)14-15-35-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2
InChIKeyVGCWVAFXSKKQML-UHFFFAOYSA-N
MW583.94 g/mol
LogP5.30
Rot. Bonds6

About 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 544803) has the molecular formula C26H24BrClN6OS and a molecular weight of 583.94 g/mol. Its IUPAC name is 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID544803
Molecular FormulaC26H24BrClN6OS
Molecular Weight583.94 g/mol
Exact Mass582.06
IUPAC Name4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESClc1ccccc1C1=NCc2nnc(N3CCN(CCOc4ccccc4)CC3)n2-c2sc(Br)cc21
InChIInChI=1S/C26H24BrClN6OS/c27-22-16-20-24(19-8-4-5-9-21(19)28)29-17-23-30-31-26(34(23)25(20)36-22)33-12-10-32(11-13-33)14-15-35-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2
InChIKeyVGCWVAFXSKKQML-UHFFFAOYSA-N
XLogP5.30
TPSA58.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.94
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Related Compounds

4-[3-[7-(2-Chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-1,4-benzoxazin-3-one
CID 14851869
7-(2-Chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851881
4-[3-[7-(2-Chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-7-fluoro-1,4-benzoxazin-3-one
CID 14851890
4-(2-Chloro-phenyl)-9-methyl-2-[3-(pyridin-3-yloxy)-prop-1-ynyl]-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulene
CID 44273429
7-(2-Chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 15084150
7-(2-Chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 15084160
7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 15084161
US11186588, Example 34
CID 141717515
US11186588, Example 6
CID 141717560
6H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 2-bromo-4-(2-chlorophenyl)-9-(4-(2-phenoxyethyl)-1-piperazinyl)-, monomethanesulfonate, monohydrate
CID 24846865
US11186588, Example 64
CID 141717660
2-bromo-4-(2-chlorophenyl)-9-[4-(2-ethoxyethyl)-1-piperazinyl]-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
CID 4576283

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 544803) is 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Clc1ccccc1C1=NCc2nnc(N3CCN(CCOc4ccccc4)CC3)n2-c2sc(Br)cc21.
What is the InChIKey of 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is VGCWVAFXSKKQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN6OS/c27-22-16-20-24(19-8-4-5-9-21(19)28)29-17-23-30-31-26(34(23)25(20)36-22)33-12-10-32(11-13-33)14-15-35-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2.
What are the key properties of 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 583.94 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(2-chlorophenyl)-13-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 544803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).