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

C72H57F6N9O12Se3 — CID 165090429

About (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-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-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 165090429) has the molecular formula C72H57F6N9O12Se3 and a molecular weight of 1591.17 g/mol. Its IUPAC name is (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-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-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 165090429
• Molecular Formula: C72H57F6N9O12Se3
• Molecular Weight: 1591.17 g/mol
• Exact Mass: 1593.15
• IUPAC Name: (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3[Se]Cc3c(F)c(F)cc(F)c32)[C@@H]2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3[Se]Cc3c(F)ccc(F)c32)[C@@H]2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@H]2c3cc(F)ccc3C[Se]c3ccccc32)[C@@H]2COCCN12
• InChI: InChI=1S/C24H18F3N3O4Se.C24H19F2N3O4Se.C24H20FN3O4Se/c25-14-9-15(26)20(27)13-11-35-17-4-2-1-3-12(17)21(19(13)14)30-18-10-34-8-7-28(18)24(33)22-23(32)16(31)5-6-29(22)30;25-15-5-6-16(26)20-14(15)12-34-18-4-2-1-3-13(18)21(20)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29;25-15-6-5-14-13-33-19-4-2-1-3-16(19)21(17(14)11-15)28-20-12-32-10-9-26(20)24(31)22-23(30)18(29)7-8-27(22)28/h1-6,9,18,21,32H,7-8,10-11H2;1-8,19,21,31H,9-12H2;1-8,11,20-21,30H,9-10,12-13H2/t18-,21-;19-,21-;20-,21-/m111/s1
• InChIKey: WPKJTKHAYVRHMH-ZIDZEGCOSA-N
• XLogP: 3.64
• TPSA: 225.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1591.17
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-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-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 165090429) is (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-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-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-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-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3[Se]Cc3c(F)c(F)cc(F)c32)[C@@H]2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3[Se]Cc3c(F)ccc(F)c32)[C@@H]2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@H]2c3cc(F)ccc3C[Se]c3ccccc32)[C@@H]2COCCN12.

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

The InChIKey is WPKJTKHAYVRHMH-ZIDZEGCOSA-N. The full InChI is InChI=1S/C24H18F3N3O4Se.C24H19F2N3O4Se.C24H20FN3O4Se/c25-14-9-15(26)20(27)13-11-35-17-4-2-1-3-12(17)21(19(13)14)30-18-10-34-8-7-28(18)24(33)22-23(32)16(31)5-6-29(22)30;25-15-5-6-16(26)20-14(15)12-34-18-4-2-1-3-13(18)21(20)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29;25-15-6-5-14-13-33-19-4-2-1-3-16(19)21(17(14)11-15)28-20-12-32-10-9-26(20)24(31)22-23(30)18(29)7-8-27(22)28/h1-6,9,18,21,32H,7-8,10-11H2;1-8,19,21,31H,9-12H2;1-8,11,20-21,30H,9-10,12-13H2/t18-,21-;19-,21-;20-,21-/m111/s1.

What are the key properties of (3R)-2-[(11S)-7,10-difluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-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-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 1591.17 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 18 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-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-9-fluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(11S)-7,8,10-trifluoro-6,11-dihydrobenzo[c][1]benzoselenepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 165090429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).