2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide

C18H17N3O4 — CID 126409948

IUPAC2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C18H17N3O4/c19-14(22)9-25-13-5-1-10(2-6-13)8-20-21-17(23)15-11-3-4-12(7-11)16(15)18(21)24/h1-6,8,11-12,15-16H,7,9H2,(H2,19,22)/t11-,12-,15-,16+/m0/s1
InChIKeyODEFSQHKYLXTGX-GVAFMPQTSA-N
MW339.35 g/mol
LogP0.69
Rot. Bonds5

About 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide

2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide (PubChem CID 126409948) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide
PubChem CID126409948
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C18H17N3O4/c19-14(22)9-25-13-5-1-10(2-6-13)8-20-21-17(23)15-11-3-4-12(7-11)16(15)18(21)24/h1-6,8,11-12,15-16H,7,9H2,(H2,19,22)/t11-,12-,15-,16+/m0/s1
InChIKeyODEFSQHKYLXTGX-GVAFMPQTSA-N
XLogP0.69
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide with MolForge

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Related Compounds

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
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 4666536
ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate
CID 11892910
(1R,2S,6S,7R)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124539741
2-[4-[(Z)-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]acetic acid
CID 124763312
(1R,2S,6R,7R)-4-[(4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126406837
2-[2-bromo-6-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3283815
2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3291483
4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3298718
4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3298717
2-[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetamide
CID 126406154
4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]benzonitrile
CID 3900025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide (CID 126409948) is 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide is NC(=O)COc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide?
The InChIKey is ODEFSQHKYLXTGX-GVAFMPQTSA-N. The full InChI is InChI=1S/C18H17N3O4/c19-14(22)9-25-13-5-1-10(2-6-13)8-20-21-17(23)15-11-3-4-12(7-11)16(15)18(21)24/h1-6,8,11-12,15-16H,7,9H2,(H2,19,22)/t11-,12-,15-,16+/m0/s1.
What are the key properties of 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide?
2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide has a molecular weight of 339.35 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126409948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).