(1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene

C25H21BrClN3O3 — CID 177479041

About (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene

(1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene (PubChem CID 177479041) has the molecular formula C25H21BrClN3O3 and a molecular weight of 526.82 g/mol. Its IUPAC name is (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene
• PubChem CID: 177479041
• Molecular Formula: C25H21BrClN3O3
• Molecular Weight: 526.82 g/mol
• Exact Mass: 525.05
• IUPAC Name: (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene
• SMILES: O=[N+]([O-])[C@@]12[C@@H](c3ccccc3)Oc3ccc(Br)cc3[C@@H]1N1CCCN1[C@H]2c1ccc(Cl)cc1
• InChI: InChI=1S/C25H21BrClN3O3/c26-18-9-12-21-20(15-18)23-25(30(31)32,24(33-21)17-5-2-1-3-6-17)22(28-13-4-14-29(23)28)16-7-10-19(27)11-8-16/h1-3,5-12,15,22-24H,4,13-14H2/t22-,23-,24+,25+/m0/s1
• InChIKey: WSKNRTLYANMJDJ-CXSMSNRLSA-N
• XLogP: 5.97
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.82
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene?

The IUPAC name of (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene (CID 177479041) is (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene.

What is the SMILES notation for (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene?

The canonical SMILES for (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene is O=[N+]([O-])[C@@]12[C@@H](c3ccccc3)Oc3ccc(Br)cc3[C@@H]1N1CCCN1[C@H]2c1ccc(Cl)cc1.

What is the InChIKey of (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene?

The InChIKey is WSKNRTLYANMJDJ-CXSMSNRLSA-N. The full InChI is InChI=1S/C25H21BrClN3O3/c26-18-9-12-21-20(15-18)23-25(30(31)32,24(33-21)17-5-2-1-3-6-17)22(28-13-4-14-29(23)28)16-7-10-19(27)11-8-16/h1-3,5-12,15,22-24H,4,13-14H2/t22-,23-,24+,25+/m0/s1.

What are the key properties of (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene?

(1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene has a molecular weight of 526.82 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene is sourced from PubChem (CID 177479041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).