(1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one

C22H28N2O4 — CID 124913794

IUPAC(1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESC[C@@H]1CN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccccc3O2)C[C@@H](C)O1
InChIInChI=1S/C22H28N2O4/c1-13-11-24(12-14(2)27-13)21(26)18-9-16-8-7-15(18)10-22(16)23-20(25)17-5-3-4-6-19(17)28-22/h3-6,13-16,18H,7-12H2,1-2H3,(H,23,25)/t13-,14-,15+,16-,18-,22+/m1/s1
InChIKeyPEKCVDRHCOETBZ-MWIFHUNCSA-N
MW384.48 g/mol
LogP2.58
Rot. Bonds1

About (1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one

(1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one (PubChem CID 124913794) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

Compound Name(1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
PubChem CID124913794
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESC[C@@H]1CN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccccc3O2)C[C@@H](C)O1
InChIInChI=1S/C22H28N2O4/c1-13-11-24(12-14(2)27-13)21(26)18-9-16-8-7-15(18)10-22(16)23-20(25)17-5-3-4-6-19(17)28-22/h3-6,13-16,18H,7-12H2,1-2H3,(H,23,25)/t13-,14-,15+,16-,18-,22+/m1/s1
InChIKeyPEKCVDRHCOETBZ-MWIFHUNCSA-N
XLogP2.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one with MolForge

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Related Compounds

5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 110220393
(1'S,2R,4'R,5'R)-5'-[(3R)-3-hydroxypiperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124792401
(1'R,2R,4'S,5'S)-5'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98069450
(1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124791762
ethyl 1-(4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-3-carboxylate
CID 110220291
(1'R,2S,2'R,4'S)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124781261
(1'S,2S,2'S,4'R)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069772
(1'S,2R,2'S,4'R)-N-(2-methylbut-3-yn-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124823774
(1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124782293
(1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800374
(1'S,2R,2'R,4'R)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124912814
N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220324

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The IUPAC name of (1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one (CID 124913794) is (1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one.
What is the SMILES notation for (1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The canonical SMILES for (1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one is C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccccc3O2)C[C@@H](C)O1.
What is the InChIKey of (1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The InChIKey is PEKCVDRHCOETBZ-MWIFHUNCSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-13-11-24(12-14(2)27-13)21(26)18-9-16-8-7-15(18)10-22(16)23-20(25)17-5-3-4-6-19(17)28-22/h3-6,13-16,18H,7-12H2,1-2H3,(H,23,25)/t13-,14-,15+,16-,18-,22+/m1/s1.
What are the key properties of (1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
(1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 384.48 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 124913794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).