(1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C21H16FN3O5 — CID 126150625

About (1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 126150625) has the molecular formula C21H16FN3O5 and a molecular weight of 409.37 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
• PubChem CID: 126150625
• Molecular Formula: C21H16FN3O5
• Molecular Weight: 409.37 g/mol
• Exact Mass: 409.11
• IUPAC Name: (1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]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(-c3ccc(F)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2CC1
• InChI: InChI=1S/C21H16FN3O5/c22-13-5-7-15(16(9-13)25(28)29)17-8-6-14(30-17)10-23-24-20(26)18-11-1-2-12(4-3-11)19(18)21(24)27/h1-2,5-12,18-19H,3-4H2/b23-10-/t11-,12-,18-,19+/m0/s1
• InChIKey: XZSWSFRCFCOBKU-HDDYNEDYSA-N
• XLogP: 3.53
• TPSA: 106.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.37
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 126150625) is (1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]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(-c3ccc(F)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2CC1.

What is the InChIKey of (1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The InChIKey is XZSWSFRCFCOBKU-HDDYNEDYSA-N. The full InChI is InChI=1S/C21H16FN3O5/c22-13-5-7-15(16(9-13)25(28)29)17-8-6-14(30-17)10-23-24-20(26)18-11-1-2-12(4-3-11)19(18)21(24)27/h1-2,5-12,18-19H,3-4H2/b23-10-/t11-,12-,18-,19+/m0/s1.

What are the key properties of (1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

(1R,2R,6S,7R)-4-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 409.37 g/mol, XLogP of 3.53, 4 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-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 126150625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).