4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C21H19BrN4 — CID 144782447

IUPAC4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCC1c2ccc(Br)cc2N2c3nccnc3N(c3ccccc3)C2C1C
InChIInChI=1S/C21H19BrN4/c1-13-14(2)21-25(16-6-4-3-5-7-16)19-20(24-11-10-23-19)26(21)18-12-15(22)8-9-17(13)18/h3-14,21H,1-2H3
InChIKeyIHOQNFNBMLVXEO-UHFFFAOYSA-N
MW407.32 g/mol
LogP5.61
Rot. Bonds1

About 4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 144782447) has the molecular formula C21H19BrN4 and a molecular weight of 407.32 g/mol. Its IUPAC name is 4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

Molecular Properties

Compound Name4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID144782447
Molecular FormulaC21H19BrN4
Molecular Weight407.32 g/mol
Exact Mass406.08
IUPAC Name4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCC1c2ccc(Br)cc2N2c3nccnc3N(c3ccccc3)C2C1C
InChIInChI=1S/C21H19BrN4/c1-13-14(2)21-25(16-6-4-3-5-7-16)19-20(24-11-10-23-19)26(21)18-12-15(22)8-9-17(13)18/h3-14,21H,1-2H3
InChIKeyIHOQNFNBMLVXEO-UHFFFAOYSA-N
XLogP5.61
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.32
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene with MolForge

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Related Compounds

(10R)-8,9,11-trimethyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 166931997
8,9-diethyl-8-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123285328
8-ethenyl-9-methyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 129305002
8,9-dimethyl-11-phenyl-8-(10-phenyl-10a,11-dihydroindolo[1,2-a]benzimidazol-11-yl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 163954347
(2R)-3-tert-butyl-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazine
CID 155603202
15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 155034376
10,10-dimethyl-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
CID 144782319
3,5-dimethyl-4-[1-methyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-4,5-dihydro-3aH-imidazo[1,2-a]quinoline
CID 126497137
2-ethoxy-1-phenyl-3-(2-phenylphenyl)-2H-imidazo[4,5-b]pyrazine
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3-(3,5-dimethylphenyl)-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine
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8-ethenyl-9-methyl-11-thiophen-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 126760152
17-methylidene-32-phenyl-3-propan-2-yl-3,8,10,25,27,30,32-heptazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4(9),5,7,11,13,15,19,21,23,26,28,30-dodecaene
CID 130358944

Frequently Asked Questions

What is the IUPAC name of 4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The IUPAC name of 4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 144782447) is 4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.
What is the SMILES notation for 4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The canonical SMILES for 4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is CC1c2ccc(Br)cc2N2c3nccnc3N(c3ccccc3)C2C1C.
What is the InChIKey of 4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The InChIKey is IHOQNFNBMLVXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4/c1-13-14(2)21-25(16-6-4-3-5-7-16)19-20(24-11-10-23-19)26(21)18-12-15(22)8-9-17(13)18/h3-14,21H,1-2H3.
What are the key properties of 4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene has a molecular weight of 407.32 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8,9-dimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is sourced from PubChem (CID 144782447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).