(3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

C34H28FN3O3 — CID 98442907

About (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione

(3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (PubChem CID 98442907) has the molecular formula C34H28FN3O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

Molecular Properties

• Compound Name: (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
• PubChem CID: 98442907
• Molecular Formula: C34H28FN3O3
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.21
• IUPAC Name: (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
• SMILES: O=C1N(c2ccccc2)C(=O)C2(Cc3ccc(F)cc3N3CC[C@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1
• InChI: InChI=1S/C34H28FN3O3/c35-26-17-16-25-22-34(30-20-24(23-10-4-1-5-11-23)18-19-36(30)29(25)21-26)31(39)37(27-12-6-2-7-13-27)33(41)38(32(34)40)28-14-8-3-9-15-28/h1-17,21,24,30H,18-20,22H2/t24-,30+/m0/s1
• InChIKey: CYIAUGPJGJKNEF-QABMSTFYSA-N
• XLogP: 6.32
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The IUPAC name of (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione (CID 98442907) is (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione.

What is the SMILES notation for (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The canonical SMILES for (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is O=C1N(c2ccccc2)C(=O)C2(Cc3ccc(F)cc3N3CC[C@H](c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1.

What is the InChIKey of (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

The InChIKey is CYIAUGPJGJKNEF-QABMSTFYSA-N. The full InChI is InChI=1S/C34H28FN3O3/c35-26-17-16-25-22-34(30-20-24(23-10-4-1-5-11-23)18-19-36(30)29(25)21-26)31(39)37(27-12-6-2-7-13-27)33(41)38(32(34)40)28-14-8-3-9-15-28/h1-17,21,24,30H,18-20,22H2/t24-,30+/m0/s1.

What are the key properties of (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione?

(3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione has a molecular weight of 545.61 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR)-9-fluoro-1',3,3'-triphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione is sourced from PubChem (CID 98442907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).