4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C18H18FNO2 — CID 68546443

IUPAC4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1cc(N2C(=O)C3C4CCC(C5CC54)C3C2=O)ccc1F
InChIInChI=1S/C18H18FNO2/c1-8-6-9(2-5-14(8)19)20-17(21)15-10-3-4-11(13-7-12(10)13)16(15)18(20)22/h2,5-6,10-13,15-16H,3-4,7H2,1H3
InChIKeyHGAAGFPJOPUXDG-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.92
Rot. Bonds1

About 4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68546443) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68546443
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1cc(N2C(=O)C3C4CCC(C5CC54)C3C2=O)ccc1F
InChIInChI=1S/C18H18FNO2/c1-8-6-9(2-5-14(8)19)20-17(21)15-10-3-4-11(13-7-12(10)13)16(15)18(20)22/h2,5-6,10-13,15-16H,3-4,7H2,1H3
InChIKeyHGAAGFPJOPUXDG-UHFFFAOYSA-N
XLogP2.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68546443) is 4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is Cc1cc(N2C(=O)C3C4CCC(C5CC54)C3C2=O)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is HGAAGFPJOPUXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-8-6-9(2-5-14(8)19)20-17(21)15-10-3-4-11(13-7-12(10)13)16(15)18(20)22/h2,5-6,10-13,15-16H,3-4,7H2,1H3.
What are the key properties of 4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 299.35 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68546443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).