(6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione

C20H15BrCl2N4O2 — CID 90713303

About (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione

(6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione (PubChem CID 90713303) has the molecular formula C20H15BrCl2N4O2 and a molecular weight of 494.18 g/mol. Its IUPAC name is (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione.

Molecular Properties

• Compound Name: (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione
• PubChem CID: 90713303
• Molecular Formula: C20H15BrCl2N4O2
• Molecular Weight: 494.18 g/mol
• Exact Mass: 491.98
• IUPAC Name: (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione
• SMILES: [N-]=[N+]=N[C@@H]1CN2C(=O)C(c3cc(Cl)cc(Cl)c3)C(=O)[C@]2(Cc2ccc(Br)cc2)C1
• InChI: InChI=1S/C20H15BrCl2N4O2/c21-13-3-1-11(2-4-13)8-20-9-16(25-26-24)10-27(20)19(29)17(18(20)28)12-5-14(22)7-15(23)6-12/h1-7,16-17H,8-10H2/t16-,17?,20-/m0/s1
• InChIKey: LPOXKGKAIYCDIY-CGOHPFHYSA-N
• XLogP: 5.31
• TPSA: 86.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.18
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione?

The IUPAC name of (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione (CID 90713303) is (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione.

What is the SMILES notation for (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione?

The canonical SMILES for (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione is [N-]=[N+]=N[C@@H]1CN2C(=O)C(c3cc(Cl)cc(Cl)c3)C(=O)[C@]2(Cc2ccc(Br)cc2)C1.

What is the InChIKey of (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione?

The InChIKey is LPOXKGKAIYCDIY-CGOHPFHYSA-N. The full InChI is InChI=1S/C20H15BrCl2N4O2/c21-13-3-1-11(2-4-13)8-20-9-16(25-26-24)10-27(20)19(29)17(18(20)28)12-5-14(22)7-15(23)6-12/h1-7,16-17H,8-10H2/t16-,17?,20-/m0/s1.

What are the key properties of (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione?

(6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione has a molecular weight of 494.18 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione is sourced from PubChem (CID 90713303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).