(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

C16H12Br2FN3O2 — CID 98556041

IUPAC(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
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@H]2[C@@H](Br)[C@@H](Br)[C@@]21F
InChIInChI=1S/C16H12Br2FN3O2/c17-12-11-9-6-7-10(16(11,19)13(12)18)22-15(24)20(14(23)21(9)22)8-4-2-1-3-5-8/h1-7,9-13H/t9-,10-,11-,12+,13+,16-/m0/s1
InChIKeyRMFVTUNDEGJHAY-NTSRYIDTSA-N
MW457.10 g/mol
LogP2.33
Rot. Bonds1

About (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

(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 (PubChem CID 98556041) has the molecular formula C16H12Br2FN3O2 and a molecular weight of 457.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98556041
Molecular FormulaC16H12Br2FN3O2
Molecular Weight457.10 g/mol
Exact Mass454.93
IUPAC Name(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
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@H]2[C@@H](Br)[C@@H](Br)[C@@]21F
InChIInChI=1S/C16H12Br2FN3O2/c17-12-11-9-6-7-10(16(11,19)13(12)18)22-15(24)20(14(23)21(9)22)8-4-2-1-3-5-8/h1-7,9-13H/t9-,10-,11-,12+,13+,16-/m0/s1
InChIKeyRMFVTUNDEGJHAY-NTSRYIDTSA-N
XLogP2.33
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.10
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@H]2[C@@H](Br)[C@@H](Br)[C@@]21F.
What is the InChIKey of (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?
The InChIKey is RMFVTUNDEGJHAY-NTSRYIDTSA-N. The full InChI is InChI=1S/C16H12Br2FN3O2/c17-12-11-9-6-7-10(16(11,19)13(12)18)22-15(24)20(14(23)21(9)22)8-4-2-1-3-5-8/h1-7,9-13H/t9-,10-,11-,12+,13+,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.10 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98556041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).