3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene

C14H13FN2O — CID 123496392

IUPAC3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene
SMILESFc1cccc(C#CC2=CC3(CCNC3)ON2)c1
InChIInChI=1S/C14H13FN2O/c15-12-3-1-2-11(8-12)4-5-13-9-14(18-17-13)6-7-16-10-14/h1-3,8-9,16-17H,6-7,10H2
InChIKeyPAEUJZSGBOOTCZ-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.33
Rot. Bonds

About 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene

3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene (PubChem CID 123496392) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene
PubChem CID123496392
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene
SMILESFc1cccc(C#CC2=CC3(CCNC3)ON2)c1
InChIInChI=1S/C14H13FN2O/c15-12-3-1-2-11(8-12)4-5-13-9-14(18-17-13)6-7-16-10-14/h1-3,8-9,16-17H,6-7,10H2
InChIKeyPAEUJZSGBOOTCZ-UHFFFAOYSA-N
XLogP1.33
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-Fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
CID 57493838
3-[2-(3-Fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene
CID 90122058
3-(3-Fluorophenylethynyl)-4,5,6,6a-tetrahydropyrrolo[3,2-d]isoxazole
CID 121434034
Tert-butyl 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene-7-carboxylate
CID 123549283
7-[2-(3-Fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
CID 123909652
3-Phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene
CID 90811093
7-(2-Phenylethynyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
CID 123190160
3-[2-(3-Chlorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene
CID 123229974
3-(2-Phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-3-ene
CID 123630922
3-(2-Phenylethynyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 123962123

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
The IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene (CID 123496392) is 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene is Fc1cccc(C#CC2=CC3(CCNC3)ON2)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
The InChIKey is PAEUJZSGBOOTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O/c15-12-3-1-2-11(8-12)4-5-13-9-14(18-17-13)6-7-16-10-14/h1-3,8-9,16-17H,6-7,10H2.
What are the key properties of 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene?
3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene has a molecular weight of 244.27 g/mol, XLogP of 1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[4.4]non-3-ene is sourced from PubChem (CID 123496392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).