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Molecule
Lixivaptan
CAS: 168079-32-1 · C27H21ClFN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 168079-32-1
- Molecular Formula
- C27H21ClFN3O2
- Molecular Mass
- 473.94 g/mol
Identifiers
CAS Registry Number
168079-32-1
SMILES
Cc1ccc(F)cc1C(O)=Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChI Key
PPHTXRNHTVLQED-UHFFFAOYSA-N
InChI
InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
Names and Synonyms
- Lixivaptan Common Name
- Benzamide, N-[3-chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-methyl- Synonym
- N-[3-Chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-methylbenzamide Synonym
- VPA 985 Synonym
- WAY-VPA 985 Synonym
- Lixivaptan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 473.94 g/mol | CAS Common Chemistry |
| 473.9350000000003 g/mol | RDKit | |
| 473.935 g/mol | RDKit | |
| 473.932 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(C(Cl)=C1)C(=O)N2C=3C=CC=CC3CN4C=CC=C4C2)C5=CC(F)=CC=C5C | CAS Common Chemistry |
| InChI | InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) | CAS Common Chemistry |
| InChI Key | InChIKey=PPHTXRNHTVLQED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lixivaptan | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 57.830000000000005 Ų | RDKit |
| 57.83 Ų | RDKit | |
| 55.68 Ų | chempirical lib | |
| LogP | 6.434020000000004 | RDKit |
| 6.434 | RDKit | |
| Molar Refractivity | 131.90429999999995 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 473.13063281200004 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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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 = 473.94 g/mol. Edit any field — others recompute live.
