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(2R,5S,13Ar)-2,3,4,5,7,9,13,13A-Octahydro-8-Hydroxy-7,9-Dioxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,5-Methanopyrido[1′,2′:4,5]Pyrazino[2,1-B][1,3]Oxazepine-10-Carboxamide
CAS: 1611493-60-7 | C21H18F3N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1611493-60-7
Molecular Formula:
C21H18F3N3O5
Molecular Mass:
449.39 g/mol
Names and Synonyms:
(2R,5S,13Ar)-2,3,4,5,7,9,13,13A-Octahydro-8-Hydroxy-7,9-Dioxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,5-Methanopyrido[1′,2′:4,5]Pyrazino[2,1-B][1,3]Oxazepine-10-Carboxamide
2,5-Methanopyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide, 2,3,4,5,7,9,13,13a-octahydro-8-hydroxy-7,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-, (2R,5S,13aR)-
(2R,5S,13aR)-2,3,4,5,7,9,13,13a-Octahydro-8-hydroxy-7,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,5-methanopyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide
Bictegravir
GS 9883
Identifiers:
SMILES:
O=C1c2c(O)c(=O)c(C(O)=NCc3c(F)cc(F)cc3F)cn2C[C@H]2O[C@@H]3CC[C@@H](C3)N12
InChI:
InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/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 | 449.39 g/mol | CAS Common Chemistry |
| 449.38500000000016 g/mol | RDKit | |
| 449.119855336 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC=1C(F)=CC(F)=CC1F)C2=CN3C(C(=O)N4C(OC5CCC4C5)C3)=C(O)C2=O | CAS Common Chemistry |
| InChI | InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SOLUWJRYJLAZCX-LYOVBCGYSA-N | CAS Common Chemistry |
| Name | (2R,5S,13aR)-2,3,4,5,7,9,13,13a-Octahydro-8-hydroxy-7,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,5-methanopyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.35999999999999 Ų | RDKit |
| LogP | 2.2092 | RDKit |
| Molar Refractivity | 104.02210000000001 | RDKit |
