(1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C17H16FNO3 — CID 68542434

IUPAC(1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@H](C(=O)C4)[C@@H]3C2=O)cc1F
InChIInChI=1S/C17H16FNO3/c1-8-2-4-10(7-12(8)18)19-16(21)14-9-3-5-11(13(20)6-9)15(14)17(19)22/h2,4,7,9,11,14-15H,3,5-6H2,1H3/t9-,11+,14+,15-/m0/s1
InChIKeyMBHQBBVCWCSIIA-PVRXDPTQSA-N
MW301.32 g/mol
LogP2.24
Rot. Bonds1

About (1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

(1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 68542434) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID68542434
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name(1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@H](C(=O)C4)[C@@H]3C2=O)cc1F
InChIInChI=1S/C17H16FNO3/c1-8-2-4-10(7-12(8)18)19-16(21)14-9-3-5-11(13(20)6-9)15(14)17(19)22/h2,4,7,9,11,14-15H,3,5-6H2,1H3/t9-,11+,14+,15-/m0/s1
InChIKeyMBHQBBVCWCSIIA-PVRXDPTQSA-N
XLogP2.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of (1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 68542434) is (1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for (1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for (1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is Cc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@H](C(=O)C4)[C@@H]3C2=O)cc1F.
What is the InChIKey of (1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is MBHQBBVCWCSIIA-PVRXDPTQSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-8-2-4-10(7-12(8)18)19-16(21)14-9-3-5-11(13(20)6-9)15(14)17(19)22/h2,4,7,9,11,14-15H,3,5-6H2,1H3/t9-,11+,14+,15-/m0/s1.
What are the key properties of (1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
(1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 301.32 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 68542434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).