(1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

C17H18FNO2 — CID 90885182

IUPAC(1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESO=C1CC(=O)N(Cc2ccc(F)cc2)C2C1[C@H]1CC[C@@H]2C1
InChIInChI=1S/C17H18FNO2/c18-13-5-1-10(2-6-13)9-19-15(21)8-14(20)16-11-3-4-12(7-11)17(16)19/h1-2,5-6,11-12,16-17H,3-4,7-9H2/t11-,12+,16?,17?/m0/s1
InChIKeyVSTAMHWZQWDFLN-YKDGJLSTSA-N
MW287.33 g/mol
LogP2.54
Rot. Bonds2

About (1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

(1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (PubChem CID 90885182) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is (1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.

Molecular Properties

Compound Name(1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
PubChem CID90885182
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name(1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESO=C1CC(=O)N(Cc2ccc(F)cc2)C2C1[C@H]1CC[C@@H]2C1
InChIInChI=1S/C17H18FNO2/c18-13-5-1-10(2-6-13)9-19-15(21)8-14(20)16-11-3-4-12(7-11)17(16)19/h1-2,5-6,11-12,16-17H,3-4,7-9H2/t11-,12+,16?,17?/m0/s1
InChIKeyVSTAMHWZQWDFLN-YKDGJLSTSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,8S)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 69675307
ethyl (1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91217946
(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91349109
ethyl (1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91372594
Ethyl 3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 91455640
2-Ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 123279760
5-[Bis(methylsulfanyl)methylidene]-2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 123510336
(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221363
3-[(4-Fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221367
(1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221368
(1R,2R,7S,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221374
(1S,2S,7R,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-3-azatricyclo[6.2.1.02,7]undecan-4-one
CID 141221375

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The IUPAC name of (1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (CID 90885182) is (1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.
What is the SMILES notation for (1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The canonical SMILES for (1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is O=C1CC(=O)N(Cc2ccc(F)cc2)C2C1[C@H]1CC[C@@H]2C1.
What is the InChIKey of (1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The InChIKey is VSTAMHWZQWDFLN-YKDGJLSTSA-N. The full InChI is InChI=1S/C17H18FNO2/c18-13-5-1-10(2-6-13)9-19-15(21)8-14(20)16-11-3-4-12(7-11)17(16)19/h1-2,5-6,11-12,16-17H,3-4,7-9H2/t11-,12+,16?,17?/m0/s1.
What are the key properties of (1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
(1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione has a molecular weight of 287.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is sourced from PubChem (CID 90885182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).