(1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C18H18FNO2 — CID 68544159

IUPAC(1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1F
InChIInChI=1S/C18H18FNO2/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(20)22/h2-3,6,10-13,15-16H,4-5,7H2,1H3/t10-,11+,12+,13-,15-,16+
InChIKeyJNNCEAJDWUYLAL-NVNDEBRFSA-N
MW299.35 g/mol
LogP2.92
Rot. Bonds1

About (1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

(1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68544159) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68544159
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name(1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1F
InChIInChI=1S/C18H18FNO2/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(20)22/h2-3,6,10-13,15-16H,4-5,7H2,1H3/t10-,11+,12+,13-,15-,16+
InChIKeyJNNCEAJDWUYLAL-NVNDEBRFSA-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'}

Analyze (1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione with MolForge

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Related Compounds

4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68546443
(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544955
(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 69106197
(1R,2R,6S,7S,8S,10R)-4-(3-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68542080
(1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544064
(2S,6R)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 59164790
4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542436
(1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542434
(1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68548434
4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68545814
(1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68547027
4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68539704

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68544159) is (1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1F.
What is the InChIKey of (1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is JNNCEAJDWUYLAL-NVNDEBRFSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-8-2-3-9(6-14(8)19)20-17(21)15-10-4-5-11(13-7-12(10)13)16(15)18(20)22/h2-3,6,10-13,15-16H,4-5,7H2,1H3/t10-,11+,12+,13-,15-,16+.
What are the key properties of (1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
(1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-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 (1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68544159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).