3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane

C17H24FIN2 — CID 79762113

IUPAC3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane
SMILESCCC1CNC2(CCCCC2)CN1c1ccc(F)cc1I
InChIInChI=1S/C17H24FIN2/c1-2-14-11-20-17(8-4-3-5-9-17)12-21(14)16-7-6-13(18)10-15(16)19/h6-7,10,14,20H,2-5,8-9,11-12H2,1H3
InChIKeyVOSNKMNDEQXUTR-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.32
Rot. Bonds2

About 3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane

3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane (PubChem CID 79762113) has the molecular formula C17H24FIN2 and a molecular weight of 402.30 g/mol. Its IUPAC name is 3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane
PubChem CID79762113
Molecular FormulaC17H24FIN2
Molecular Weight402.30 g/mol
Exact Mass402.10
IUPAC Name3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane
SMILESCCC1CNC2(CCCCC2)CN1c1ccc(F)cc1I
InChIInChI=1S/C17H24FIN2/c1-2-14-11-20-17(8-4-3-5-9-17)12-21(14)16-7-6-13(18)10-15(16)19/h6-7,10,14,20H,2-5,8-9,11-12H2,1H3
InChIKeyVOSNKMNDEQXUTR-UHFFFAOYSA-N
XLogP4.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-(5-fluoro-2-methylphenyl)-1,4-diazaspiro[5.5]undecane
CID 64931267
4-(4-fluoro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 79772370
9-(4-chloro-2-fluorophenyl)-8-ethyl-6,9-diazaspiro[4.5]decane
CID 64947782
3-ethyl-4-(2-fluorophenyl)-1,4-diazaspiro[5.5]undecane
CID 64933062
8-ethyl-9-(3-fluoro-5-methylphenyl)-6,9-diazaspiro[4.5]decane
CID 79046966
4-(2,3-dimethylphenyl)-3-ethyl-1,4-diazaspiro[5.5]undecane
CID 64931476
9-(2-bromophenyl)-8-ethyl-6,9-diazaspiro[4.5]decane
CID 64934134
4-(4-chloro-2-iodophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
CID 107640021
8-ethyl-9-(4-methylphenyl)-6,9-diazaspiro[4.5]decane
CID 64933025
3-ethyl-4-(3-ethylphenyl)-1,4-diazaspiro[5.5]undecane
CID 64932241
8-ethyl-9-(4-fluoro-3-methoxyphenyl)-6,9-diazaspiro[4.5]decane
CID 114840965
9-[(2-chloro-4-fluorophenyl)methyl]-8-ethyl-6,9-diazaspiro[4.5]decane
CID 64877362

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane (CID 79762113) is 3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane is CCC1CNC2(CCCCC2)CN1c1ccc(F)cc1I.
What is the InChIKey of 3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane?
The InChIKey is VOSNKMNDEQXUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FIN2/c1-2-14-11-20-17(8-4-3-5-9-17)12-21(14)16-7-6-13(18)10-15(16)19/h6-7,10,14,20H,2-5,8-9,11-12H2,1H3.
What are the key properties of 3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane?
3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane has a molecular weight of 402.30 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(4-fluoro-2-iodophenyl)-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 79762113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).