9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one

C21H14BrN3O — CID 175678492

IUPAC9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one
SMILESO=c1c2ccc(Br)cc2c2nc3ccccn3c2n1Cc1ccccc1
InChIInChI=1S/C21H14BrN3O/c22-15-9-10-16-17(12-15)19-20(24-11-5-4-8-18(24)23-19)25(21(16)26)13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyIKLKMBGWROTSAS-UHFFFAOYSA-N
MW404.27 g/mol
LogP4.61
Rot. Bonds2

About 9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one

9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one (PubChem CID 175678492) has the molecular formula C21H14BrN3O and a molecular weight of 404.27 g/mol. Its IUPAC name is 9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one
PubChem CID175678492
Molecular FormulaC21H14BrN3O
Molecular Weight404.27 g/mol
Exact Mass403.03
IUPAC Name9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one
SMILESO=c1c2ccc(Br)cc2c2nc3ccccn3c2n1Cc1ccccc1
InChIInChI=1S/C21H14BrN3O/c22-15-9-10-16-17(12-15)19-20(24-11-5-4-8-18(24)23-19)25(21(16)26)13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyIKLKMBGWROTSAS-UHFFFAOYSA-N
XLogP4.61
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one?
The IUPAC name of 9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one (CID 175678492) is 9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one.
What is the SMILES notation for 9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one?
The canonical SMILES for 9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one is O=c1c2ccc(Br)cc2c2nc3ccccn3c2n1Cc1ccccc1.
What is the InChIKey of 9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one?
The InChIKey is IKLKMBGWROTSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O/c22-15-9-10-16-17(12-15)19-20(24-11-5-4-8-18(24)23-19)25(21(16)26)13-14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one?
9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one has a molecular weight of 404.27 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-4-bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one is sourced from PubChem (CID 175678492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).