15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione

C20H11BrN4O2 — CID 155808265

IUPAC15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione
SMILESCc1nn(-c2ccc(Br)cc2)c2nc3c(nc12)C(=O)C(=O)c1ccccc1-3
InChIInChI=1S/C20H11BrN4O2/c1-10-15-20(25(24-10)12-8-6-11(21)7-9-12)23-16-13-4-2-3-5-14(13)18(26)19(27)17(16)22-15/h2-9H,1H3
InChIKeyQGHFZORRADJNJT-UHFFFAOYSA-N
MW419.24 g/mol
LogP3.93
Rot. Bonds1

About 15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione

15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione (PubChem CID 155808265) has the molecular formula C20H11BrN4O2 and a molecular weight of 419.24 g/mol. Its IUPAC name is 15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione.

Molecular Properties

Compound Name15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione
PubChem CID155808265
Molecular FormulaC20H11BrN4O2
Molecular Weight419.24 g/mol
Exact Mass418.01
IUPAC Name15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione
SMILESCc1nn(-c2ccc(Br)cc2)c2nc3c(nc12)C(=O)C(=O)c1ccccc1-3
InChIInChI=1S/C20H11BrN4O2/c1-10-15-20(25(24-10)12-8-6-11(21)7-9-12)23-16-13-4-2-3-5-14(13)18(26)19(27)17(16)22-15/h2-9H,1H3
InChIKeyQGHFZORRADJNJT-UHFFFAOYSA-N
XLogP3.93
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione?
The IUPAC name of 15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione (CID 155808265) is 15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione.
What is the SMILES notation for 15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione?
The canonical SMILES for 15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione is Cc1nn(-c2ccc(Br)cc2)c2nc3c(nc12)C(=O)C(=O)c1ccccc1-3.
What is the InChIKey of 15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione?
The InChIKey is QGHFZORRADJNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN4O2/c1-10-15-20(25(24-10)12-8-6-11(21)7-9-12)23-16-13-4-2-3-5-14(13)18(26)19(27)17(16)22-15/h2-9H,1H3.
What are the key properties of 15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione?
15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione has a molecular weight of 419.24 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione is sourced from PubChem (CID 155808265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).