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[[(12Ar)-12-[(11S)-7,8-Difluoro-6,11-Dihydrodibenzo[B,E]Thiepin-11-Yl]-3,4,6,8,12,12A-Hexahydro-6,8-Dioxo-1H-[1,4]Oxazino[3,4-C]Pyrido[2,1-F][1,2,4]Triazin-7-Yl]Oxy]Methyl Methyl Carbonate
CAS: 1985606-14-1 | C27H23F2N3O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1985606-14-1
Molecular Formula:
C27H23F2N3O7S
Molecular Mass:
571.56 g/mol
Names and Synonyms:
[[(12Ar)-12-[(11S)-7,8-Difluoro-6,11-Dihydrodibenzo[B,E]Thiepin-11-Yl]-3,4,6,8,12,12A-Hexahydro-6,8-Dioxo-1H-[1,4]Oxazino[3,4-C]Pyrido[2,1-F][1,2,4]Triazin-7-Yl]Oxy]Methyl Methyl Carbonate
Carbonic acid, [[(12aR)-12-[(11S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-3,4,6,8,12,12a-hexahydro-6,8-dioxo-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl]oxy]methyl methyl ester
[[(12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-3,4,6,8,12,12a-hexahydro-6,8-dioxo-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl]oxy]methyl methyl carbonate
Baloxavir marboxil
S 033188
({(12aR)-12-[(11S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl}oxy)methyl methyl carbonate
Xofluza
RG-6152
RG6152
RG 6152
Identifiers:
SMILES:
COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChI:
InChI=1S/C27H23F2N3O7S/c1-36-27(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/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 571.56 g/mol | CAS Common Chemistry |
| 571.5580000000001 g/mol | RDKit | |
| 571.122477516 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)OCOC=1C(=O)C=CN2C1C(=O)N3CCOCC3N2C4C=5C=CC=CC5SCC6=C(F)C(F)=CC=C64 | CAS Common Chemistry |
| InChI | InChI=1S/C27H23F2N3O7S/c1-36-27(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/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RZVPBGBYGMDSBG-GGAORHGYSA-N | CAS Common Chemistry |
| Name | [[(12aR)-12-[(11S)-7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-3,4,6,8,12,12a-hexahydro-6,8-dioxo-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl]oxy]methyl methyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 99.53999999999999 Ų | RDKit |
| LogP | 3.391200000000002 | RDKit |
| Molar Refractivity | 137.75149999999994 | RDKit |
