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

C19H19BrN2O2 — CID 5173120

IUPAC4-bromo-10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1cc(C)cc(N2C(=O)NC3CC2(C)Oc2ccc(Br)cc23)c1
InChIInChI=1S/C19H19BrN2O2/c1-11-6-12(2)8-14(7-11)22-18(23)21-16-10-19(22,3)24-17-5-4-13(20)9-15(16)17/h4-9,16H,10H2,1-3H3,(H,21,23)
InChIKeyGQUNTVRVSRGOTE-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.84
Rot. Bonds1

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

4-bromo-10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 5173120) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 4-bromo-10-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID5173120
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name4-bromo-10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1cc(C)cc(N2C(=O)NC3CC2(C)Oc2ccc(Br)cc23)c1
InChIInChI=1S/C19H19BrN2O2/c1-11-6-12(2)8-14(7-11)22-18(23)21-16-10-19(22,3)24-17-5-4-13(20)9-15(16)17/h4-9,16H,10H2,1-3H3,(H,21,23)
InChIKeyGQUNTVRVSRGOTE-UHFFFAOYSA-N
XLogP4.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 5173120) is 4-bromo-10-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is Cc1cc(C)cc(N2C(=O)NC3CC2(C)Oc2ccc(Br)cc23)c1.
What is the InChIKey of 4-bromo-10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is GQUNTVRVSRGOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-11-6-12(2)8-14(7-11)22-18(23)21-16-10-19(22,3)24-17-5-4-13(20)9-15(16)17/h4-9,16H,10H2,1-3H3,(H,21,23).
What are the key properties of 4-bromo-10-(3,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-bromo-10-(3,5-dimethylphenyl)-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 387.28 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-(3,5-dimethylphenyl)-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 5173120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).