4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C19H19BrN2O4 — CID 3242924

IUPAC4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Br)cc23)cc1OC
InChIInChI=1S/C19H19BrN2O4/c1-19-10-14(13-8-11(20)4-6-15(13)26-19)21-18(23)22(19)12-5-7-16(24-2)17(9-12)25-3/h4-9,14H,10H2,1-3H3,(H,21,23)
InChIKeyCVUYLNBMMBZNNE-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.24
Rot. Bonds3

About 4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 3242924) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is 4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID3242924
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Br)cc23)cc1OC
InChIInChI=1S/C19H19BrN2O4/c1-19-10-14(13-8-11(20)4-6-15(13)26-19)21-18(23)22(19)12-5-7-16(24-2)17(9-12)25-3/h4-9,14H,10H2,1-3H3,(H,21,23)
InChIKeyCVUYLNBMMBZNNE-UHFFFAOYSA-N
XLogP4.24
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 3242924) is 4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Br)cc23)cc1OC.
What is the InChIKey of 4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is CVUYLNBMMBZNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-19-10-14(13-8-11(20)4-6-15(13)26-19)21-18(23)22(19)12-5-7-16(24-2)17(9-12)25-3/h4-9,14H,10H2,1-3H3,(H,21,23).
What are the key properties of 4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 419.28 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 3242924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).