(3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C25H21F2N3O4Se — CID 163583385

About (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 163583385) has the molecular formula C25H21F2N3O4Se and a molecular weight of 544.42 g/mol. Its IUPAC name is (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 163583385
• Molecular Formula: C25H21F2N3O4Se
• Molecular Weight: 544.42 g/mol
• Exact Mass: 545.07
• IUPAC Name: (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: COc1c2n(ccc1=O)N([C@@H]1c3ccccc3[Se]Cc3c(F)ccc(F)c31)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C25H21F2N3O4Se/c1-33-24-18(31)8-9-29-23(24)25(32)28-10-11-34-12-20(28)30(29)22-14-4-2-3-5-19(14)35-13-15-16(26)6-7-17(27)21(15)22/h2-9,20,22H,10-13H2,1H3/t20-,22-/m1/s1
• InChIKey: ZEPJUUIWFPDCPI-IFMALSPDSA-N
• XLogP: 1.52
• TPSA: 64.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.42
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	0
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 (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The IUPAC name of (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 163583385) is (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

What is the SMILES notation for (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The canonical SMILES for (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is COc1c2n(ccc1=O)N([C@@H]1c3ccccc3[Se]Cc3c(F)ccc(F)c31)[C@@H]1COCCN1C2=O.

What is the InChIKey of (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is ZEPJUUIWFPDCPI-IFMALSPDSA-N. The full InChI is InChI=1S/C25H21F2N3O4Se/c1-33-24-18(31)8-9-29-23(24)25(32)28-10-11-34-12-20(28)30(29)22-14-4-2-3-5-19(14)35-13-15-16(26)6-7-17(27)21(15)22/h2-9,20,22H,10-13H2,1H3/t20-,22-/m1/s1.

What are the key properties of (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

(3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 544.42 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-methoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 163583385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).