[(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C153H126F12N18O33S6 — CID 158061499

About [(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

[(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 158061499) has the molecular formula C153H126F12N18O33S6 and a molecular weight of 3177.24 g/mol. Its IUPAC name is [(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-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-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 158061499
• Molecular Formula: C153H126F12N18O33S6
• Molecular Weight: 3177.24 g/mol
• Exact Mass: 3174.76
• IUPAC Name: [(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: [2H]C1([2H])Sc2ccccc2[C@@H](N2[C@@H]3COCCN3C(=O)c3c(O)c(=O)ccn32)c2ccc(F)c(F)c21.[2H]C1([2H])Sc2ccccc2[C@@H](N2[C@@H]3COCCN3C(=O)c3c(OCOC(=O)OC)c(=O)ccn32)c2ccc(F)c(F)c21.[2H]C1([2H])Sc2ccccc2[C@]([2H])(N2[C@@H]3COCCN3C(=O)c3c(O)c(=O)ccn32)c2ccc(F)c(F)c21.[2H]C1([2H])Sc2ccccc2[C@]([2H])(N2[C@@H]3COCCN3C(=O)c3c(OCOC(=O)OC)c(=O)ccn32)c2ccc(F)c(F)c21.[2H][C@]1(N2[C@@H]3COCCN3C(=O)c3c(O)c(=O)ccn32)c2ccccc2SCc2c1ccc(F)c2F.[2H][C@]1(N2[C@@H]3COCCN3C(=O)c3c(OCOC(=O)OC)c(=O)ccn32)c2ccccc2SCc2c1ccc(F)c2F
• InChI: InChI=1S/3C27H23F2N3O7S.3C24H19F2N3O4S/c3*1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23;3*25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h3*2-9,21,23H,10-14H2,1H3;3*1-8,19,21,31H,9-12H2/t21-,23+;2*21-,23-;19-,21+;2*19-,21-/m111111/s1/i13D2;13D2,23D;23D;12D2;12D2,21D;21D
• InChIKey: FKSAHFBXZDVBOK-IAKOMZOKSA-N
• XLogP: 19.11
• TPSA: 523.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 51
• Rotatable Bonds: 15
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3177.24
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-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-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 158061499) is [(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-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-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-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-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is [2H]C1([2H])Sc2ccccc2[C@@H](N2[C@@H]3COCCN3C(=O)c3c(O)c(=O)ccn32)c2ccc(F)c(F)c21.[2H]C1([2H])Sc2ccccc2[C@@H](N2[C@@H]3COCCN3C(=O)c3c(OCOC(=O)OC)c(=O)ccn32)c2ccc(F)c(F)c21.[2H]C1([2H])Sc2ccccc2[C@]([2H])(N2[C@@H]3COCCN3C(=O)c3c(O)c(=O)ccn32)c2ccc(F)c(F)c21.[2H]C1([2H])Sc2ccccc2[C@]([2H])(N2[C@@H]3COCCN3C(=O)c3c(OCOC(=O)OC)c(=O)ccn32)c2ccc(F)c(F)c21.[2H][C@]1(N2[C@@H]3COCCN3C(=O)c3c(O)c(=O)ccn32)c2ccccc2SCc2c1ccc(F)c2F.[2H][C@]1(N2[C@@H]3COCCN3C(=O)c3c(OCOC(=O)OC)c(=O)ccn32)c2ccccc2SCc2c1ccc(F)c2F.

What is the InChIKey of [(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is FKSAHFBXZDVBOK-IAKOMZOKSA-N. The full InChI is InChI=1S/3C27H23F2N3O7S.3C24H19F2N3O4S/c3*1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23;3*25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h3*2-9,21,23H,10-14H2,1H3;3*1-8,19,21,31H,9-12H2/t21-,23+;2*21-,23-;19-,21+;2*19-,21-/m111111/s1/i13D2;13D2,23D;23D;12D2;12D2,21D;21D.

What are the key properties of [(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

[(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-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 3177.24 g/mol, XLogP of 19.11, 15 rotatable bonds, 3 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11R)-11-deuterio-7,8-difluoro-6H-benzo[c][1]benzothiepin-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)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-2-[(11S)-6,6-dideuterio-7,8-difluoro-11H-benzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;[(3R)-9,12-dioxo-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;(3R)-11-hydroxy-2-[(11R)-6,6,11-trideuterio-7,8-difluorobenzo[c][1]benzothiepin-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 158061499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).