(1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C16H12BrN3O2 — CID 94037190

IUPAC(1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C(Br)=C[C@H]2[C@H]2C=C[C@H]21
InChIInChI=1S/C16H12BrN3O2/c17-12-8-13-10-6-7-11(10)14(12)20-16(22)18(15(21)19(13)20)9-4-2-1-3-5-9/h1-8,10-11,13-14H/t10-,11+,13-,14-/m0/s1
InChIKeyXALUWEUIIIWAGQ-XCCSTKFXSA-N
MW358.20 g/mol
LogP1.99
Rot. Bonds1

About (1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

(1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 94037190) has the molecular formula C16H12BrN3O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is (1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID94037190
Molecular FormulaC16H12BrN3O2
Molecular Weight358.20 g/mol
Exact Mass357.01
IUPAC Name(1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C(Br)=C[C@H]2[C@H]2C=C[C@H]21
InChIInChI=1S/C16H12BrN3O2/c17-12-8-13-10-6-7-11(10)14(12)20-16(22)18(15(21)19(13)20)9-4-2-1-3-5-9/h1-8,10-11,13-14H/t10-,11+,13-,14-/m0/s1
InChIKeyXALUWEUIIIWAGQ-XCCSTKFXSA-N
XLogP1.99
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione with MolForge

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Related Compounds

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CID 98556618
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412
(1S,7S,8S,11S)-9,10-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98164309
(1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 94037430
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
1,3-diphenylbenzimidazol-2-one
CID 22323486
(1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile
CID 94037193
(1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557215
(1S,7S,8S,11R)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557212
(1S,7S,8R,9S,10R,11R)-9,10-dibromo-8-fluoro-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98556041
(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
CID 119079357
(1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98163811

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of (1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 94037190) is (1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for (1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1C(Br)=C[C@H]2[C@H]2C=C[C@H]21.
What is the InChIKey of (1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is XALUWEUIIIWAGQ-XCCSTKFXSA-N. The full InChI is InChI=1S/C16H12BrN3O2/c17-12-8-13-10-6-7-11(10)14(12)20-16(22)18(15(21)19(13)20)9-4-2-1-3-5-9/h1-8,10-11,13-14H/t10-,11+,13-,14-/m0/s1.
What are the key properties of (1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
(1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 358.20 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 94037190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).