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

C27H23F2N3O6Se — CID 162711268

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

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate (PubChem CID 162711268) has the molecular formula C27H23F2N3O6Se and a molecular weight of 602.45 g/mol. Its IUPAC name is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate.

Molecular Properties

• Compound Name: [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate
• PubChem CID: 162711268
• Molecular Formula: C27H23F2N3O6Se
• Molecular Weight: 602.45 g/mol
• Exact Mass: 603.07
• IUPAC Name: [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate
• SMILES: CC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3[Se]Cc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C27H23F2N3O6Se/c1-15(33)37-14-38-26-20(34)8-9-31-25(26)27(35)30-10-11-36-12-22(30)32(31)24-16-6-7-19(28)23(29)18(16)13-39-21-5-3-2-4-17(21)24/h2-9,22,24H,10-14H2,1H3/t22-,24+/m1/s1
• InChIKey: JBCDKVOOVXBXMK-VWNXMTODSA-N
• XLogP: 1.41
• TPSA: 90.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.45
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate?

The IUPAC name of [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate (CID 162711268) is [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate.

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

The canonical SMILES for [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate is CC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3[Se]Cc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.

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

The InChIKey is JBCDKVOOVXBXMK-VWNXMTODSA-N. The full InChI is InChI=1S/C27H23F2N3O6Se/c1-15(33)37-14-38-26-20(34)8-9-31-25(26)27(35)30-10-11-36-12-22(30)32(31)24-16-6-7-19(28)23(29)18(16)13-39-21-5-3-2-4-17(21)24/h2-9,22,24H,10-14H2,1H3/t22-,24+/m1/s1.

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

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate has a molecular weight of 602.45 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl acetate is sourced from PubChem (CID 162711268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).