4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one

C20H12BrN3O — CID 137258447

IUPAC4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one
SMILESO=c1c2c3c(cccc3nn1-c1ccccc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C20H12BrN3O/c21-12-9-10-15-14(11-12)18-19-16(22-15)7-4-8-17(19)23-24(20(18)25)13-5-2-1-3-6-13/h1-11,22H
InChIKeyAMOXGPHCHPQILD-UHFFFAOYSA-N
MW390.24 g/mol
LogP4.87
Rot. Bonds1

About 4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one

4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one (PubChem CID 137258447) has the molecular formula C20H12BrN3O and a molecular weight of 390.24 g/mol. Its IUPAC name is 4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one.

Molecular Properties

Compound Name4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one
PubChem CID137258447
Molecular FormulaC20H12BrN3O
Molecular Weight390.24 g/mol
Exact Mass389.02
IUPAC Name4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one
SMILESO=c1c2c3c(cccc3nn1-c1ccccc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C20H12BrN3O/c21-12-9-10-15-14(11-12)18-19-16(22-15)7-4-8-17(19)23-24(20(18)25)13-5-2-1-3-6-13/h1-11,22H
InChIKeyAMOXGPHCHPQILD-UHFFFAOYSA-N
XLogP4.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one?
The IUPAC name of 4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one (CID 137258447) is 4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one.
What is the SMILES notation for 4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one?
The canonical SMILES for 4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one is O=c1c2c3c(cccc3nn1-c1ccccc1)Nc1ccc(Br)cc1-2.
What is the InChIKey of 4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one?
The InChIKey is AMOXGPHCHPQILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3O/c21-12-9-10-15-14(11-12)18-19-16(22-15)7-4-8-17(19)23-24(20(18)25)13-5-2-1-3-6-13/h1-11,22H.
What are the key properties of 4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one?
4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one has a molecular weight of 390.24 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-15-phenyl-8,14,15-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13-heptaen-16-one is sourced from PubChem (CID 137258447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).