3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

C13H11FINO2 — CID 114259643

IUPAC3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1cccc(F)c1I
InChIInChI=1S/C13H11FINO2/c14-9-2-1-3-10(11(9)15)16-12(17)7-4-5-8(6-7)13(16)18/h1-3,7-8H,4-6H2
InChIKeyDLRHFWXGLPEZIK-UHFFFAOYSA-N
MW359.14 g/mol
LogP2.72
Rot. Bonds1

About 3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 114259643) has the molecular formula C13H11FINO2 and a molecular weight of 359.14 g/mol. Its IUPAC name is 3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID114259643
Molecular FormulaC13H11FINO2
Molecular Weight359.14 g/mol
Exact Mass358.98
IUPAC Name3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1cccc(F)c1I
InChIInChI=1S/C13H11FINO2/c14-9-2-1-3-10(11(9)15)16-12(17)7-4-5-8(6-7)13(16)18/h1-3,7-8H,4-6H2
InChIKeyDLRHFWXGLPEZIK-UHFFFAOYSA-N
XLogP2.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 107640934
2-(3-fluoro-2-iodophenyl)isoindole-1,3-dione
CID 114259645
3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551354
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide
CID 107799176
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide
CID 60790611
3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551968
1-(3-fluoro-2-iodophenyl)-2,3-dimethylpiperidin-4-one
CID 114260475
3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551356
(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 101481235
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid
CID 103551454
17-(2-fluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 601379
(1R,2R,6S,7S,8S,11R)-4-(2-fluorophenyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 101188190

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (CID 114259643) is 3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(C2)C(=O)N1c1cccc(F)c1I.
What is the InChIKey of 3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is DLRHFWXGLPEZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FINO2/c14-9-2-1-3-10(11(9)15)16-12(17)7-4-5-8(6-7)13(16)18/h1-3,7-8H,4-6H2.
What are the key properties of 3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 359.14 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 114259643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).