Back to Search
Molecule
(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
Identifiers
CAS Registry Number
1611493-60-7
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 Key
SOLUWJRYJLAZCX-LYOVBCGYSA-N
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
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 Synonym
- 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)- Synonym
- (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 Synonym
- Bictegravir Synonym
- GS 9883 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.39 g/mol | CAS Common Chemistry |
| 449.38500000000016 g/mol | RDKit | |
| 449.385 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.35999999999999 Ų | RDKit |
| 104.36 Ų | RDKit | |
| 111.2 Ų | chempirical lib | |
| LogP | 2.2092 | RDKit |
| Molar Refractivity | 104.02210000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 449.119855336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 449.39 g/mol. Edit any field — others recompute live.
