3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one

C16H19FN2O3 — CID 3790296

IUPAC3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one
SMILESCC1(C)C(c2ccc(F)cc2)=[N+]([O-])C2(CCCCC2=O)N1O
InChIInChI=1S/C16H19FN2O3/c1-15(2)14(11-6-8-12(17)9-7-11)18(21)16(19(15)22)10-4-3-5-13(16)20/h6-9,22H,3-5,10H2,1-2H3
InChIKeyTYJXZQQAPBGZAW-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.45
Rot. Bonds1

About 3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one

3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one (PubChem CID 3790296) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one
PubChem CID3790296
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one
SMILESCC1(C)C(c2ccc(F)cc2)=[N+]([O-])C2(CCCCC2=O)N1O
InChIInChI=1S/C16H19FN2O3/c1-15(2)14(11-6-8-12(17)9-7-11)18(21)16(19(15)22)10-4-3-5-13(16)20/h6-9,22H,3-5,10H2,1-2H3
InChIKeyTYJXZQQAPBGZAW-UHFFFAOYSA-N
XLogP2.45
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
The IUPAC name of 3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one (CID 3790296) is 3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one is CC1(C)C(c2ccc(F)cc2)=[N+]([O-])C2(CCCCC2=O)N1O.
What is the InChIKey of 3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
The InChIKey is TYJXZQQAPBGZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-15(2)14(11-6-8-12(17)9-7-11)18(21)16(19(15)22)10-4-3-5-13(16)20/h6-9,22H,3-5,10H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one?
3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one has a molecular weight of 306.34 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-one is sourced from PubChem (CID 3790296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).