3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol

C23H20BrFN4OS — CID 171038469

IUPAC3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol
SMILESCC1CC(C)(C)n2c(O)c(/N=N/c3nc(-c4ccc(Br)cc4)cs3)c3cc(F)cc1c32
InChIInChI=1S/C23H20BrFN4OS/c1-12-10-23(2,3)29-20-16(12)8-15(25)9-17(20)19(21(29)30)27-28-22-26-18(11-31-22)13-4-6-14(24)7-5-13/h4-9,11-12,30H,10H2,1-3H3/b28-27+
InChIKeyCOGKLEPITJVZAO-BYYHNAKLSA-N
MW499.41 g/mol
LogP8.03
Rot. Bonds3

About 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol

3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol (PubChem CID 171038469) has the molecular formula C23H20BrFN4OS and a molecular weight of 499.41 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol.

Molecular Properties

Compound Name3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol
PubChem CID171038469
Molecular FormulaC23H20BrFN4OS
Molecular Weight499.41 g/mol
Exact Mass498.05
IUPAC Name3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol
SMILESCC1CC(C)(C)n2c(O)c(/N=N/c3nc(-c4ccc(Br)cc4)cs3)c3cc(F)cc1c32
InChIInChI=1S/C23H20BrFN4OS/c1-12-10-23(2,3)29-20-16(12)8-15(25)9-17(20)19(21(29)30)27-28-22-26-18(11-31-22)13-4-6-14(24)7-5-13/h4-9,11-12,30H,10H2,1-3H3/b28-27+
InChIKeyCOGKLEPITJVZAO-BYYHNAKLSA-N
XLogP8.03
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol?
The IUPAC name of 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol (CID 171038469) is 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol.
What is the SMILES notation for 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol?
The canonical SMILES for 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol is CC1CC(C)(C)n2c(O)c(/N=N/c3nc(-c4ccc(Br)cc4)cs3)c3cc(F)cc1c32.
What is the InChIKey of 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol?
The InChIKey is COGKLEPITJVZAO-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H20BrFN4OS/c1-12-10-23(2,3)29-20-16(12)8-15(25)9-17(20)19(21(29)30)27-28-22-26-18(11-31-22)13-4-6-14(24)7-5-13/h4-9,11-12,30H,10H2,1-3H3/b28-27+.
What are the key properties of 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol?
3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol has a molecular weight of 499.41 g/mol, XLogP of 8.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol is sourced from PubChem (CID 171038469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).