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Cabotegravir
CAS: 1051375-10-0 | C19H17F2N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1051375-10-0
Molecular Formula:
C19H17F2N3O5
Molecular Mass:
405.36 g/mol
Names and Synonyms:
Cabotegravir
Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxo-, (3S,11aR)-
(3S,11aR)-N-[(2,4-Difluorophenyl)methyl]-2,3,5,7,11,11a-hexahydro-6-hydroxy-3-methyl-5,7-dioxooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide
Cabotegravir
GSK 1265744A
GSK 744
(3s,11Ar)-n-(2,4-difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide
Identifiers:
SMILES:
C[C@H]1CO[C@@H]2Cn3cc(C(O)=NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChI:
InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | 405.36 g/mol | CAS Common Chemistry |
| 405.35700000000014 g/mol | RDKit | |
| 405.113627084 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1=CC=C(F)C=C1F)C2=CN3C(C(=O)N4C(OCC4C)C3)=C(O)C2=O | CAS Common Chemistry |
| InChI | InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WCWSTNLSLKSJPK-LKFCYVNXSA-N | CAS Common Chemistry |
| Name | Cabotegravir | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.36 Ų | RDKit |
| LogP | 1.5375 | RDKit |
| Molar Refractivity | 96.96610000000004 | RDKit |
