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

C16H13F2NO3 — CID 68546463

IUPAC(1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1C[C@@H]2CC[C@H]1[C@@H]1C(=O)N(c3cc(F)cc(F)c3)C(=O)[C@H]21
InChIInChI=1S/C16H13F2NO3/c17-8-4-9(18)6-10(5-8)19-15(21)13-7-1-2-11(12(20)3-7)14(13)16(19)22/h4-7,11,13-14H,1-3H2/t7-,11+,13+,14-/m0/s1
InChIKeyHYNHZBLWKGGKJY-LDEIFWDGSA-N
MW305.28 g/mol
LogP2.07
Rot. Bonds1

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

(1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 68546463) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID68546463
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name(1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1C[C@@H]2CC[C@H]1[C@@H]1C(=O)N(c3cc(F)cc(F)c3)C(=O)[C@H]21
InChIInChI=1S/C16H13F2NO3/c17-8-4-9(18)6-10(5-8)19-15(21)13-7-1-2-11(12(20)3-7)14(13)16(19)22/h4-7,11,13-14H,1-3H2/t7-,11+,13+,14-/m0/s1
InChIKeyHYNHZBLWKGGKJY-LDEIFWDGSA-N
XLogP2.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.07
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-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of (1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 68546463) is (1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for (1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for (1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is O=C1C[C@@H]2CC[C@H]1[C@@H]1C(=O)N(c3cc(F)cc(F)c3)C(=O)[C@H]21.
What is the InChIKey of (1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is HYNHZBLWKGGKJY-LDEIFWDGSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-8-4-9(18)6-10(5-8)19-15(21)13-7-1-2-11(12(20)3-7)14(13)16(19)22/h4-7,11,13-14H,1-3H2/t7-,11+,13+,14-/m0/s1.
What are the key properties of (1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
(1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 305.28 g/mol, XLogP of 2.07, 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-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 68546463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).