(2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid

C19H23F2NO5 — CID 166598363

IUPAC(2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid
SMILESCOc1ccc(F)c(F)c1C(=O)N1CCC2(C=C(C)CCO2)CC1.O=CO
InChIInChI=1S/C18H21F2NO3.CH2O2/c1-12-5-10-24-18(11-12)6-8-21(9-7-18)17(22)15-14(23-2)4-3-13(19)16(15)20;2-1-3/h3-4,11H,5-10H2,1-2H3;1H,(H,2,3)
InChIKeyUJAXWGFSXQEXAJ-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.02
Rot. Bonds2

About (2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid

(2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid (PubChem CID 166598363) has the molecular formula C19H23F2NO5 and a molecular weight of 383.39 g/mol. Its IUPAC name is (2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid.

Molecular Properties

Compound Name(2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid
PubChem CID166598363
Molecular FormulaC19H23F2NO5
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC Name(2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid
SMILESCOc1ccc(F)c(F)c1C(=O)N1CCC2(C=C(C)CCO2)CC1.O=CO
InChIInChI=1S/C18H21F2NO3.CH2O2/c1-12-5-10-24-18(11-12)6-8-21(9-7-18)17(22)15-14(23-2)4-3-13(19)16(15)20;2-1-3/h3-4,11H,5-10H2,1-2H3;1H,(H,2,3)
InChIKeyUJAXWGFSXQEXAJ-UHFFFAOYSA-N
XLogP3.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethanone
CID 135098308
(4-methoxy-2-pyridinyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 163305870
(1-methylindazol-3-yl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 135093117
1,3-dimethyl-6-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene-9-carbonyl)pyrimidine-2,4-dione
CID 163309157
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 163312209
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 135091721
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-([1,2,4]triazolo[1,5-a]pyridin-5-yl)methanone
CID 165427231
(2-fluoro-6-methoxyphenyl)-morpholin-4-ylmethanone
CID 65432492
(1-methylimidazo[2,1-e]pyrazol-7-yl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 135118088
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 163306529
[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 56865227
(2,3-difluoro-6-methoxyphenyl)-[3-(2,6-dimethylphenoxy)azetidin-1-yl]methanone
CID 70768902

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid?
The IUPAC name of (2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid (CID 166598363) is (2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid.
What is the SMILES notation for (2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid?
The canonical SMILES for (2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid is COc1ccc(F)c(F)c1C(=O)N1CCC2(C=C(C)CCO2)CC1.O=CO.
What is the InChIKey of (2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid?
The InChIKey is UJAXWGFSXQEXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO3.CH2O2/c1-12-5-10-24-18(11-12)6-8-21(9-7-18)17(22)15-14(23-2)4-3-13(19)16(15)20;2-1-3/h3-4,11H,5-10H2,1-2H3;1H,(H,2,3).
What are the key properties of (2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid?
(2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid has a molecular weight of 383.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-6-methoxyphenyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone;formic acid is sourced from PubChem (CID 166598363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).