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Molecule
Elvitegravir
CAS: 697761-98-1 · C23H23ClFNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 697761-98-1
- Molecular Formula
- C23H23ClFNO5
- Molecular Mass
- 447.89 g/mol
Identifiers
CAS Registry Number
697761-98-1
SMILES
COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChI Key
JUZYLCPPVHEVSV-LJQANCHMSA-N
InChI
InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
Names and Synonyms
- Elvitegravir Common Name
- GS 9137 Synonym
- 3-Quinolinecarboxylic acid, 6-[(3-chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo- Synonym
- 6-[(3-Chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-3-quinolinecarboxylic acid Synonym
- 1,4-Dihydro-6-(3-chloro-2-fluorobenzyl)-7-methoxy-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-4-oxo-3-quinolinecarboxylic acid Synonym
- JTK 303 Synonym
- Elvitegravir Synonym
- 6-(3-Chloro-2-fluorobenzyl)-1-[(S)-1-hydroxymethyl-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid Synonym
- Vitekta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.89 g/mol | CAS Common Chemistry |
| 447.8900000000002 g/mol | RDKit | |
| 447.887 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC(OC)=C(C=C2C1=O)CC=3C=CC=C(Cl)C3F)C(CO)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JUZYLCPPVHEVSV-LJQANCHMSA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C | CAS Common Chemistry |
| Name | Elvitegravir | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.76 Ų | RDKit |
| 95.83 Ų | chempirical lib | |
| LogP | 4.281000000000002 | RDKit |
| 4.281 | RDKit | |
| 4.43 | chempirical lib | |
| Molar Refractivity | 116.89610000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 447.12487873599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 447.89 g/mol. Edit any field — others recompute live.
