(1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C24H20BrClN2O3 — CID 126153538

About (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 126153538) has the molecular formula C24H20BrClN2O3 and a molecular weight of 499.79 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
• PubChem CID: 126153538
• Molecular Formula: C24H20BrClN2O3
• Molecular Weight: 499.79 g/mol
• Exact Mass: 498.03
• IUPAC Name: (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccc(OCc3ccccc3Cl)c(Br)c1)[C@H]1C=C[C@H]2CC1
• InChI: InChI=1S/C24H20BrClN2O3/c25-18-11-14(5-10-20(18)31-13-17-3-1-2-4-19(17)26)12-27-28-23(29)21-15-6-7-16(9-8-15)22(21)24(28)30/h1-7,10-12,15-16,21-22H,8-9,13H2/b27-12-/t15-,16-,21-,22-/m0/s1
• InChIKey: VOJAYWVLBWZFGX-LYABDZGUSA-N
• XLogP: 5.21
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.79
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The IUPAC name of (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 126153538) is (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The canonical SMILES for (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccc(OCc3ccccc3Cl)c(Br)c1)[C@H]1C=C[C@H]2CC1.

What is the InChIKey of (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The InChIKey is VOJAYWVLBWZFGX-LYABDZGUSA-N. The full InChI is InChI=1S/C24H20BrClN2O3/c25-18-11-14(5-10-20(18)31-13-17-3-1-2-4-19(17)26)12-27-28-23(29)21-15-6-7-16(9-8-15)22(21)24(28)30/h1-7,10-12,15-16,21-22H,8-9,13H2/b27-12-/t15-,16-,21-,22-/m0/s1.

What are the key properties of (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

(1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 499.79 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 126153538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).