4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one

C18H23N3O3 — CID 91177856

IUPAC4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESCOc1ccc(N2C(=O)OC3(C=C2N)CN2CCC3CC2)c(C)c1
InChIInChI=1S/C18H23N3O3/c1-12-9-14(23-2)3-4-15(12)21-16(19)10-18(24-17(21)22)11-20-7-5-13(18)6-8-20/h3-4,9-10,13H,5-8,11,19H2,1-2H3
InChIKeyWPKDNWSERMBYOM-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.22
Rot. Bonds2

About 4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one

4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one (PubChem CID 91177856) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one.

Molecular Properties

Compound Name4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one
PubChem CID91177856
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one
SMILESCOc1ccc(N2C(=O)OC3(C=C2N)CN2CCC3CC2)c(C)c1
InChIInChI=1S/C18H23N3O3/c1-12-9-14(23-2)3-4-15(12)21-16(19)10-18(24-17(21)22)11-20-7-5-13(18)6-8-20/h3-4,9-10,13H,5-8,11,19H2,1-2H3
InChIKeyWPKDNWSERMBYOM-UHFFFAOYSA-N
XLogP2.22
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one?
The IUPAC name of 4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one (CID 91177856) is 4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one.
What is the SMILES notation for 4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one?
The canonical SMILES for 4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one is COc1ccc(N2C(=O)OC3(C=C2N)CN2CCC3CC2)c(C)c1.
What is the InChIKey of 4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one?
The InChIKey is WPKDNWSERMBYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-9-14(23-2)3-4-15(12)21-16(19)10-18(24-17(21)22)11-20-7-5-13(18)6-8-20/h3-4,9-10,13H,5-8,11,19H2,1-2H3.
What are the key properties of 4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one?
4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one has a molecular weight of 329.40 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methoxy-2-methylphenyl)spiro[1,3-oxazine-6,3'-1-azabicyclo[2.2.2]octane]-2-one is sourced from PubChem (CID 91177856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).