5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one

C23H30N2O5 — CID 110220393

IUPAC5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESCOc1ccc2c(c1)OC1(CC3CCC1CC3C(=O)N1CC(C)OC(C)C1)NC2=O
InChIInChI=1S/C23H30N2O5/c1-13-11-25(12-14(2)29-13)22(27)19-8-16-5-4-15(19)10-23(16)24-21(26)18-7-6-17(28-3)9-20(18)30-23/h6-7,9,13-16,19H,4-5,8,10-12H2,1-3H3,(H,24,26)
InChIKeyLOWXZRZZKDMEIX-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.59
Rot. Bonds2

About 5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one

5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one (PubChem CID 110220393) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

Compound Name5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
PubChem CID110220393
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESCOc1ccc2c(c1)OC1(CC3CCC1CC3C(=O)N1CC(C)OC(C)C1)NC2=O
InChIInChI=1S/C23H30N2O5/c1-13-11-25(12-14(2)29-13)22(27)19-8-16-5-4-15(19)10-23(16)24-21(26)18-7-6-17(28-3)9-20(18)30-23/h6-7,9,13-16,19H,4-5,8,10-12H2,1-3H3,(H,24,26)
InChIKeyLOWXZRZZKDMEIX-UHFFFAOYSA-N
XLogP2.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1'S,2R,4'R,5'R)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124804859
(1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124804861
(1'S,2S,4'R,5'R)-7-methoxy-5'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124805136
(1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98069827
(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
(1'R,2S,2'S,4'S)-N-cyclopropyl-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124801998
(1'R,2S,2'S,4'R)-7-methoxy-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800562
(1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800574
(1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069841
(1'S,2R,2'R,4'R)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124791444
N-[(4-fluorophenyl)methyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220382
(1'R,2R,2'R,4'S)-7-methoxy-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124804091

Frequently Asked Questions

What is the IUPAC name of 5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The IUPAC name of 5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one (CID 110220393) is 5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one.
What is the SMILES notation for 5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The canonical SMILES for 5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one is COc1ccc2c(c1)OC1(CC3CCC1CC3C(=O)N1CC(C)OC(C)C1)NC2=O.
What is the InChIKey of 5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The InChIKey is LOWXZRZZKDMEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-13-11-25(12-14(2)29-13)22(27)19-8-16-5-4-15(19)10-23(16)24-21(26)18-7-6-17(28-3)9-20(18)30-23/h6-7,9,13-16,19H,4-5,8,10-12H2,1-3H3,(H,24,26).
What are the key properties of 5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 414.50 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 110220393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).