(1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

C24H21FN6O4S — CID 136609252

About (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

(1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (PubChem CID 136609252) has the molecular formula C24H21FN6O4S and a molecular weight of 508.54 g/mol. Its IUPAC name is (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.

Molecular Properties

• Compound Name: (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
• PubChem CID: 136609252
• Molecular Formula: C24H21FN6O4S
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.13
• IUPAC Name: (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
• SMILES: [N-]=[N+]=Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
• InChI: InChI=1S/C24H21FN6O4S/c25-15-5-1-12(2-6-15)11-31-21-14-4-3-13(9-14)19(21)22(32)20(24(31)33)23-27-17-8-7-16(28-30-26)10-18(17)36(34,35)29-23/h1-2,5-8,10,13-14,19-21H,3-4,9,11H2,(H,27,29)/t13-,14+,19+,20?,21-/m0/s1
• InChIKey: OLZPSSCRZROLNF-UXVKOFPZSA-N
• XLogP: 3.92
• TPSA: 144.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?

The IUPAC name of (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (CID 136609252) is (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.

What is the SMILES notation for (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?

The canonical SMILES for (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is [N-]=[N+]=Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2.

What is the InChIKey of (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?

The InChIKey is OLZPSSCRZROLNF-UXVKOFPZSA-N. The full InChI is InChI=1S/C24H21FN6O4S/c25-15-5-1-12(2-6-15)11-31-21-14-4-3-13(9-14)19(21)22(32)20(24(31)33)23-27-17-8-7-16(28-30-26)10-18(17)36(34,35)29-23/h1-2,5-8,10,13-14,19-21H,3-4,9,11H2,(H,27,29)/t13-,14+,19+,20?,21-/m0/s1.

What are the key properties of (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?

(1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione has a molecular weight of 508.54 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,7R,8S)-5-(7-azido-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is sourced from PubChem (CID 136609252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).