4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one

C17H21N3O3 — CID 15603037

IUPAC4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILES[H]/N=C1\CC2(CN3CCC2CC3)OC(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H21N3O3/c1-22-14-4-2-13(3-5-14)20-15(18)10-17(23-16(20)21)11-19-8-6-12(17)7-9-19/h2-5,12,18H,6-11H2,1H3/b18-15+
InChIKeyUSZRAWRLDPPJSM-OBGWFSINSA-N
MW315.37 g/mol
LogP2.48
Rot. Bonds2

About 4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one

4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one (PubChem CID 15603037) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one.

Molecular Properties

Compound Name4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one
PubChem CID15603037
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILES[H]/N=C1\CC2(CN3CCC2CC3)OC(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H21N3O3/c1-22-14-4-2-13(3-5-14)20-15(18)10-17(23-16(20)21)11-19-8-6-12(17)7-9-19/h2-5,12,18H,6-11H2,1H3/b18-15+
InChIKeyUSZRAWRLDPPJSM-OBGWFSINSA-N
XLogP2.48
TPSA65.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6'-imino-1'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,4'-piperidine]-2'-one
CID 143693037
methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992560
3-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol;oxalic acid
CID 19802625
4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91177856
3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid
CID 69185938
(5R)-3-(5-propan-2-ylfuran-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 142084309
4-(4-methoxyphenyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 141180829
3-(4-methoxyphenyl)-5-methyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 115065280
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
(3S)-1-(4-methoxyphenyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 102380691
(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 134145411
(3aR,5R,7aS)-2-(4-methoxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7071405

Frequently Asked Questions

What is the IUPAC name of 4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one?
The IUPAC name of 4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one (CID 15603037) is 4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one.
What is the SMILES notation for 4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one?
The canonical SMILES for 4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one is [H]/N=C1\CC2(CN3CCC2CC3)OC(=O)N1c1ccc(OC)cc1.
What is the InChIKey of 4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one?
The InChIKey is USZRAWRLDPPJSM-OBGWFSINSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-14-4-2-13(3-5-14)20-15(18)10-17(23-16(20)21)11-19-8-6-12(17)7-9-19/h2-5,12,18H,6-11H2,1H3/b18-15+.
What are the key properties of 4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one?
4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one has a molecular weight of 315.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-3-(4-methoxyphenyl)spiro[1,3-oxazinane-6,3'-1-azabicyclo[2.2.2]octane]-2-one is sourced from PubChem (CID 15603037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).