2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

C19H22FNO2 — CID 123279760

IUPAC2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCCC12C3CCC(C3)C1C(=O)CC(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C19H22FNO2/c1-2-19-14-6-5-13(9-14)18(19)16(22)10-17(23)21(19)11-12-3-7-15(20)8-4-12/h3-4,7-8,13-14,18H,2,5-6,9-11H2,1H3
InChIKeyHGQIUXBSSXFCGW-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.32
Rot. Bonds3

About 2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (PubChem CID 123279760) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.

Molecular Properties

Compound Name2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
PubChem CID123279760
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Name2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCCC12C3CCC(C3)C1C(=O)CC(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C19H22FNO2/c1-2-19-14-6-5-13(9-14)18(19)16(22)10-17(23)21(19)11-12-3-7-15(20)8-4-12/h3-4,7-8,13-14,18H,2,5-6,9-11H2,1H3
InChIKeyHGQIUXBSSXFCGW-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.32
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
(1R,8S)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 90885182
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
Ethyl 2-ethyl-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecane-5-carboxylate
CID 123482539
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)-5-[bis(methylsulfanyl)methylidene]-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 143912315
1-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 119723998
3-amino-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119844639
1-methyl-5-phenyl-4,4a,5,9b-tetrahydro-3H-indeno[1,2-b]pyridin-2-one
CID 12885602

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The IUPAC name of 2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (CID 123279760) is 2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.
What is the SMILES notation for 2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The canonical SMILES for 2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is CCC12C3CCC(C3)C1C(=O)CC(=O)N2Cc1ccc(F)cc1.
What is the InChIKey of 2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The InChIKey is HGQIUXBSSXFCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-2-19-14-6-5-13(9-14)18(19)16(22)10-17(23)21(19)11-12-3-7-15(20)8-4-12/h3-4,7-8,13-14,18H,2,5-6,9-11H2,1H3.
What are the key properties of 2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione has a molecular weight of 315.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is sourced from PubChem (CID 123279760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).