10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C24H22FN3O4Se — CID 155575089

About 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155575089) has the molecular formula C24H22FN3O4Se and a molecular weight of 514.42 g/mol. Its IUPAC name is 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 155575089
• Molecular Formula: C24H22FN3O4Se
• Molecular Weight: 514.42 g/mol
• Exact Mass: 515.08
• IUPAC Name: 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: Fc1cccc2c1Cc1ccccc1[Se]C2.O=C1c2c(O)c(=O)ccn2NC2COCCN12
• InChI: InChI=1S/C14H11FSe.C10H11N3O4/c15-13-6-3-5-11-9-16-14-7-2-1-4-10(14)8-12(11)13;14-6-1-2-13-8(9(6)15)10(16)12-3-4-17-5-7(12)11-13/h1-7H,8-9H2;1-2,7,11,15H,3-5H2
• InChIKey: HRLDXLCRMMLBOA-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The IUPAC name of 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155575089) is 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

What is the SMILES notation for 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The canonical SMILES for 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is Fc1cccc2c1Cc1ccccc1[Se]C2.O=C1c2c(O)c(=O)ccn2NC2COCCN12.

What is the InChIKey of 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is HRLDXLCRMMLBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FSe.C10H11N3O4/c15-13-6-3-5-11-9-16-14-7-2-1-4-10(14)8-12(11)13;14-6-1-2-13-8(9(6)15)10(16)12-3-4-17-5-7(12)11-13/h1-7H,8-9H2;1-2,7,11,15H,3-5H2.

What are the key properties of 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 514.42 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-fluoro-6,11-dihydrobenzo[c][2]benzoselenepine;11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155575089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).