8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine

C40H30Br2N2O5 — CID 167611366

IUPAC8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine
SMILESNCCc1ccccc1.O=C1OC(=O)c2ccc(Br)c3cccc1c23.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H14BrNO2.C12H5BrO3.C8H11N/c21-17-10-9-16-18-14(17)7-4-8-15(18)19(23)22(20(16)24)12-11-13-5-2-1-3-6-13;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;9-7-6-8-4-2-1-3-5-8/h1-10H,11-12H2;1-5H;1-5H,6-7,9H2
InChIKeyLCHGSVPTLCPLEE-UHFFFAOYSA-N
MW778.50 g/mol
LogP8.54
Rot. Bonds5

About 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine

8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine (PubChem CID 167611366) has the molecular formula C40H30Br2N2O5 and a molecular weight of 778.50 g/mol. Its IUPAC name is 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine.

Molecular Properties

Compound Name8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine
PubChem CID167611366
Molecular FormulaC40H30Br2N2O5
Molecular Weight778.50 g/mol
Exact Mass776.05
IUPAC Name8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine
SMILESNCCc1ccccc1.O=C1OC(=O)c2ccc(Br)c3cccc1c23.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H14BrNO2.C12H5BrO3.C8H11N/c21-17-10-9-16-18-14(17)7-4-8-15(18)19(23)22(20(16)24)12-11-13-5-2-1-3-6-13;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;9-7-6-8-4-2-1-3-5-8/h1-10H,11-12H2;1-5H;1-5H,6-7,9H2
InChIKeyLCHGSVPTLCPLEE-UHFFFAOYSA-N
XLogP8.54
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.50
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine with MolForge

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Related Compounds

6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 167210685
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
8-[1,3-dioxo-2-(2-phenylethyl)benzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 166048043
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
CID 146591578
6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
CID 175160869
6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
CID 102165860
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 165150092
2-[2-(4-aminophenyl)ethyl]isoindole-1,3-dione
CID 10849371
2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione
CID 56654880

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine?
The IUPAC name of 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine (CID 167611366) is 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine.
What is the SMILES notation for 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine?
The canonical SMILES for 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine is NCCc1ccccc1.O=C1OC(=O)c2ccc(Br)c3cccc1c23.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCc1ccccc1.
What is the InChIKey of 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine?
The InChIKey is LCHGSVPTLCPLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO2.C12H5BrO3.C8H11N/c21-17-10-9-16-18-14(17)7-4-8-15(18)19(23)22(20(16)24)12-11-13-5-2-1-3-6-13;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;9-7-6-8-4-2-1-3-5-8/h1-10H,11-12H2;1-5H;1-5H,6-7,9H2.
What are the key properties of 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine?
8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine has a molecular weight of 778.50 g/mol, XLogP of 8.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine is sourced from PubChem (CID 167611366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).