1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone

C21H16BrN3O2S — CID 2037251

IUPAC1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2c1oc1nc3c(cc12)CCCC3)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O2S/c22-14-7-5-12(6-8-14)17(26)10-28-21-19-18(23-11-24-21)15-9-13-3-1-2-4-16(13)25-20(15)27-19/h5-9,11H,1-4,10H2
InChIKeyVFQSPLXJTJYYBA-UHFFFAOYSA-N
MW454.35 g/mol
LogP5.39
Rot. Bonds4

About 1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone

1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone (PubChem CID 2037251) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone
PubChem CID2037251
Molecular FormulaC21H16BrN3O2S
Molecular Weight454.35 g/mol
Exact Mass453.01
IUPAC Name1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2c1oc1nc3c(cc12)CCCC3)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O2S/c22-14-7-5-12(6-8-14)17(26)10-28-21-19-18(23-11-24-21)15-9-13-3-1-2-4-16(13)25-20(15)27-19/h5-9,11H,1-4,10H2
InChIKeyVFQSPLXJTJYYBA-UHFFFAOYSA-N
XLogP5.39
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone (CID 2037251) is 1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone is O=C(CSc1ncnc2c1oc1nc3c(cc12)CCCC3)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone?
The InChIKey is VFQSPLXJTJYYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c22-14-7-5-12(6-8-14)17(26)10-28-21-19-18(23-11-24-21)15-9-13-3-1-2-4-16(13)25-20(15)27-19/h5-9,11H,1-4,10H2.
What are the key properties of 1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone?
1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone has a molecular weight of 454.35 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-ylsulfanyl)ethanone is sourced from PubChem (CID 2037251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).