(1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H17BrN2O4 — CID 98675211

IUPAC(1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OC
InChIInChI=1S/C18H17BrN2O4/c1-24-13-6-9(5-12(19)16(13)25-2)8-20-21-17(22)14-10-3-4-11(7-10)15(14)18(21)23/h3-6,8,10-11,14-15H,7H2,1-2H3/b20-8-/t10-,11-,14+,15+/m0/s1
InChIKeyOXNMFNLKMCJNFD-QUJVTZKQSA-N
MW405.25 g/mol
LogP2.61
Rot. Bonds4

About (1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98675211) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98675211
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name(1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OC
InChIInChI=1S/C18H17BrN2O4/c1-24-13-6-9(5-12(19)16(13)25-2)8-20-21-17(22)14-10-3-4-11(7-10)15(14)18(21)23/h3-6,8,10-11,14-15H,7H2,1-2H3/b20-8-/t10-,11-,14+,15+/m0/s1
InChIKeyOXNMFNLKMCJNFD-QUJVTZKQSA-N
XLogP2.61
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
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 (1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,6S,7R)-4-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124922179
(1R,2R,6S,7R)-4-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126406166
4-[[3-bromo-5-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3458028
4-[(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5025328
(2R)-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]propanoic acid
CID 126412624
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
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763390
(1R,2R,6S,7R)-4-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409140
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5336193
(1R,2R,6S,7R)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409264
(1R,2R,6S,7R)-4-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98160765
4-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4299742

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98675211) is (1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OC.
What is the InChIKey of (1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OXNMFNLKMCJNFD-QUJVTZKQSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-24-13-6-9(5-12(19)16(13)25-2)8-20-21-17(22)14-10-3-4-11(7-10)15(14)18(21)23/h3-6,8,10-11,14-15H,7H2,1-2H3/b20-8-/t10-,11-,14+,15+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 405.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98675211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).