(1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H22BrN3O5 — CID 126408206

IUPAC(1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(COc1ccc(Br)cc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCOCC1
InChIInChI=1S/C22H22BrN3O5/c23-16-3-4-17(31-12-18(27)25-5-7-30-8-6-25)15(10-16)11-24-26-21(28)19-13-1-2-14(9-13)20(19)22(26)29/h1-4,10-11,13-14,19-20H,5-9,12H2/t13-,14-,19-,20+/m0/s1
InChIKeyAYQXTPLRDJVNTI-WZBLMQSHSA-N
MW488.34 g/mol
LogP1.83
Rot. Bonds5

About (1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126408206) has the molecular formula C22H22BrN3O5 and a molecular weight of 488.34 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126408206
Molecular FormulaC22H22BrN3O5
Molecular Weight488.34 g/mol
Exact Mass487.07
IUPAC Name(1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(COc1ccc(Br)cc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCOCC1
InChIInChI=1S/C22H22BrN3O5/c23-16-3-4-17(31-12-18(27)25-5-7-30-8-6-25)15(10-16)11-24-26-21(28)19-13-1-2-14(9-13)20(19)22(26)29/h1-4,10-11,13-14,19-20H,5-9,12H2/t13-,14-,19-,20+/m0/s1
InChIKeyAYQXTPLRDJVNTI-WZBLMQSHSA-N
XLogP1.83
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate
CID 3917462
4-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4021628
4-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3940706
4-[[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4565257
4-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3917454
2-(2-amino-4-bromophenoxy)-1-morpholin-4-ylethanone
CID 65429602
2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3291483
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855
4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2899938
(1R,2R,6S,7R)-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22524870
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124832815
methyl 2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-4-nitrophenoxy]acetate
CID 126412925

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126408206) is (1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(COc1ccc(Br)cc1C=NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCOCC1.
What is the InChIKey of (1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is AYQXTPLRDJVNTI-WZBLMQSHSA-N. The full InChI is InChI=1S/C22H22BrN3O5/c23-16-3-4-17(31-12-18(27)25-5-7-30-8-6-25)15(10-16)11-24-26-21(28)19-13-1-2-14(9-13)20(19)22(26)29/h1-4,10-11,13-14,19-20H,5-9,12H2/t13-,14-,19-,20+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 488.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126408206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).