6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

C20H12BrNO — CID 87389412

IUPAC6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
SMILESO=c1c2ccccc2ccc2nc(Br)c(-c3ccccc3)cc12
InChIInChI=1S/C20H12BrNO/c21-20-16(13-6-2-1-3-7-13)12-17-18(22-20)11-10-14-8-4-5-9-15(14)19(17)23/h1-12H
InChIKeyOXCIACQFAXROON-UHFFFAOYSA-N
MW362.23 g/mol
LogP5.18
Rot. Bonds1

About 6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one (PubChem CID 87389412) has the molecular formula C20H12BrNO and a molecular weight of 362.23 g/mol. Its IUPAC name is 6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one.

Molecular Properties

Compound Name6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
PubChem CID87389412
Molecular FormulaC20H12BrNO
Molecular Weight362.23 g/mol
Exact Mass361.01
IUPAC Name6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
SMILESO=c1c2ccccc2ccc2nc(Br)c(-c3ccccc3)cc12
InChIInChI=1S/C20H12BrNO/c21-20-16(13-6-2-1-3-7-13)12-17-18(22-20)11-10-14-8-4-5-9-15(14)19(17)23/h1-12H
InChIKeyOXCIACQFAXROON-UHFFFAOYSA-N
XLogP5.18
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.23
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
The IUPAC name of 6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one (CID 87389412) is 6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one.
What is the SMILES notation for 6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
The canonical SMILES for 6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one is O=c1c2ccccc2ccc2nc(Br)c(-c3ccccc3)cc12.
What is the InChIKey of 6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
The InChIKey is OXCIACQFAXROON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrNO/c21-20-16(13-6-2-1-3-7-13)12-17-18(22-20)11-10-14-8-4-5-9-15(14)19(17)23/h1-12H.
What are the key properties of 6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one has a molecular weight of 362.23 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one is sourced from PubChem (CID 87389412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).