1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one

C13H17FINO — CID 169213291

IUPAC1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(CCC(I)=C(F)C2)CC1
InChIInChI=1S/C13H17FINO/c1-2-12(17)16-7-5-13(6-8-16)4-3-11(15)10(14)9-13/h2H,1,3-9H2
InChIKeyFGAYWPHATCSYKJ-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.58
Rot. Bonds1

About 1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one

1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one (PubChem CID 169213291) has the molecular formula C13H17FINO and a molecular weight of 349.19 g/mol. Its IUPAC name is 1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one
PubChem CID169213291
Molecular FormulaC13H17FINO
Molecular Weight349.19 g/mol
Exact Mass349.03
IUPAC Name1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC2(CCC(I)=C(F)C2)CC1
InChIInChI=1S/C13H17FINO/c1-2-12(17)16-7-5-13(6-8-16)4-3-11(15)10(14)9-13/h2H,1,3-9H2
InChIKeyFGAYWPHATCSYKJ-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 169213217
CID 169213217
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596
8-prop-2-enoyl-1-oxa-8-azaspiro[4.5]decan-3-one
CID 154587219
1-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-en-1-one;ethane
CID 176701757
1-(4,4-dimethylpiperidin-1-yl)prop-2-en-1-one;ethane;propane
CID 167457745
1-[4-(2,4-difluorobenzoyl)-4-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 166415252
1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 144855598
1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one
CID 126824922
4,4-dimethylpiperidine;1-piperidin-1-ylprop-2-en-1-one
CID 175432940
ethane;1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 178147929
1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
CID 169213152
acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one
CID 156736748

Frequently Asked Questions

What is the IUPAC name of 1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one (CID 169213291) is 1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one is C=CC(=O)N1CCC2(CCC(I)=C(F)C2)CC1.
What is the InChIKey of 1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one?
The InChIKey is FGAYWPHATCSYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FINO/c1-2-12(17)16-7-5-13(6-8-16)4-3-11(15)10(14)9-13/h2H,1,3-9H2.
What are the key properties of 1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one?
1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one has a molecular weight of 349.19 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one is sourced from PubChem (CID 169213291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).