6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one

C23H20BrN3O5 — CID 135846037

IUPAC6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
SMILESCOc1cc(C2C3=C(COC3=O)Nc3n[nH]c(-c4ccc(Br)cc4)c32)cc(OC)c1OC
InChIInChI=1S/C23H20BrN3O5/c1-29-15-8-12(9-16(30-2)21(15)31-3)17-18-14(10-32-23(18)28)25-22-19(17)20(26-27-22)11-4-6-13(24)7-5-11/h4-9,17H,10H2,1-3H3,(H2,25,26,27)
InChIKeyHJUCMOGKJAKWIM-UHFFFAOYSA-N
MW498.33 g/mol
LogP4.23
Rot. Bonds5

About 6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one

6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one (PubChem CID 135846037) has the molecular formula C23H20BrN3O5 and a molecular weight of 498.33 g/mol. Its IUPAC name is 6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
PubChem CID135846037
Molecular FormulaC23H20BrN3O5
Molecular Weight498.33 g/mol
Exact Mass497.06
IUPAC Name6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
SMILESCOc1cc(C2C3=C(COC3=O)Nc3n[nH]c(-c4ccc(Br)cc4)c32)cc(OC)c1OC
InChIInChI=1S/C23H20BrN3O5/c1-29-15-8-12(9-16(30-2)21(15)31-3)17-18-14(10-32-23(18)28)25-22-19(17)20(26-27-22)11-4-6-13(24)7-5-11/h4-9,17H,10H2,1-3H3,(H2,25,26,27)
InChIKeyHJUCMOGKJAKWIM-UHFFFAOYSA-N
XLogP4.23
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one with MolForge

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Related Compounds

8-(4-methoxy-3-nitrophenyl)-6-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 137228805
(8R)-8-(3-bromo-4-ethoxy-5-methoxyphenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930180
16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
CID 18549655
(8S)-6-methyl-8-[4-[(8S)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930187
(8R)-6-methyl-8-[4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930189
(17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one
CID 95166973
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833491
(8S)-8-(4-chlorophenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930131
12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
CID 135524242
(8S)-6-methyl-8-(4-propan-2-ylphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930079
(4S)-3-(4-methoxyphenyl)-7,7-dimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136750801
(4R)-4-(3-bromophenyl)-7,7-dimethyl-3-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136750804

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The IUPAC name of 6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one (CID 135846037) is 6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one.
What is the SMILES notation for 6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The canonical SMILES for 6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one is COc1cc(C2C3=C(COC3=O)Nc3n[nH]c(-c4ccc(Br)cc4)c32)cc(OC)c1OC.
What is the InChIKey of 6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The InChIKey is HJUCMOGKJAKWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O5/c1-29-15-8-12(9-16(30-2)21(15)31-3)17-18-14(10-32-23(18)28)25-22-19(17)20(26-27-22)11-4-6-13(24)7-5-11/h4-9,17H,10H2,1-3H3,(H2,25,26,27).
What are the key properties of 6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one has a molecular weight of 498.33 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-8-(3,4,5-trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one is sourced from PubChem (CID 135846037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).