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Betrixaban
CAS: 330942-05-7 | C23H22ClN5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
330942-05-7
Molecular Formula:
C23H22ClN5O3
Molecular Mass:
451.91 g/mol
Names and Synonyms:
Betrixaban
Benzamide, N-(5-chloro-2-pyridinyl)-2-[[4-[(dimethylamino)iminomethyl]benzoyl]amino]-5-methoxy-
N-(5-Chloro-2-pyridinyl)-2-[[4-[(dimethylamino)iminomethyl]benzoyl]amino]-5-methoxybenzamide
Betrixaban
PRT 054021
Bevyxxa
Identifiers:
SMILES:
COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(O)=Nc2ccc(Cl)cn2)c1
InChI:
InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 451.91 g/mol | CAS Common Chemistry |
| 451.91400000000016 g/mol | RDKit | |
| 451.141117244 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OC)C=C1C(=O)NC2=NC=C(Cl)C=C2)C3=CC=C(C=C3)C(=N)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) | CAS Common Chemistry |
| InChI Key | InChIKey=XHOLNRLADUSQLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Betrixaban | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 110.9 Ų | RDKit |
| LogP | 4.519170000000003 | RDKit |
| Molar Refractivity | 125.9777 | RDKit |
