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Molecule
Lonafarnib
CAS: 193275-84-2 · C27H31Br2ClN4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 193275-84-2
- Molecular Formula
- C27H31Br2ClN4O2
- Molecular Mass
- 638.83 g/mol
Identifiers
CAS Registry Number
193275-84-2
SMILES
N=C(O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChI Key
DHMTURDWPRKSOA-RUZDIDTESA-N
InChI
InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1
Names and Synonyms
- Lonafarnib Common Name
- 1-Piperidinecarboxamide, 4-[2-[4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-piperidinyl]-2-oxoethyl]- Synonym
- 4-[2-[4-[(11R)-3,10-Dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-1-piperidinyl]-2-oxoethyl]-1-piperidinecarboxamide Synonym
- Sch 66336 Synonym
- Lonafarnib Synonym
- Sarasar Synonym
- Zokinvy Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 638.83 g/mol | CAS Common Chemistry |
| 638.8319999999999 g/mol | RDKit | |
| 638.832 g/mol | RDKit | |
| 638.829 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)N1CCC(CC(=O)N2CCC(CC2)C3C4=NC=C(Br)C=C4CCC=5C=C(Cl)C=C(Br)C53)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DHMTURDWPRKSOA-RUZDIDTESA-N | CAS Common Chemistry |
| Name | Lonafarnib | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.52 Ų | RDKit |
| LogP | 6.323970000000005 | RDKit |
| 6.324 | RDKit | |
| 6.93 | chempirical lib | |
| Molar Refractivity | 148.9134999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 636.0502281119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 638.83 g/mol. Edit any field — others recompute live.
