(1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H11BrFNO2 — CID 823456

IUPAC(1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1F)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H11BrFNO2/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,12-13H,5H2/t7-,8+,12+,13-
InChIKeyZFNPVYMGVRFAAY-GRUGVGOFSA-N
MW336.16 g/mol
LogP2.90
Rot. Bonds1

About (1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 823456) has the molecular formula C15H11BrFNO2 and a molecular weight of 336.16 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID823456
Molecular FormulaC15H11BrFNO2
Molecular Weight336.16 g/mol
Exact Mass335.00
IUPAC Name(1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1F)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H11BrFNO2/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,12-13H,5H2/t7-,8+,12+,13-
InChIKeyZFNPVYMGVRFAAY-GRUGVGOFSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 823456) is (1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1F)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZFNPVYMGVRFAAY-GRUGVGOFSA-N. The full InChI is InChI=1S/C15H11BrFNO2/c16-9-3-4-11(10(17)6-9)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h1-4,6-8,12-13H,5H2/t7-,8+,12+,13-.
What are the key properties of (1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 336.16 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 823456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).