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1H-1,4-Benzodiazepine-2-Methanamine, 7-Chloro-5-(2-Fluorophenyl)-2,3-Dihydro-, (2Z)-2-Butenedioate (1:2)
CAS: 59469-29-3 | C20H19ClFN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59469-29-3
Molecular Formula:
C20H19ClFN3O4
Molecular Mass:
419.84 g/mol
Names and Synonyms:
1H-1,4-Benzodiazepine-2-Methanamine, 7-Chloro-5-(2-Fluorophenyl)-2,3-Dihydro-, (2Z)-2-Butenedioate (1:2)
1H-1,4-Benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-, (2Z)-2-butenedioate (1:2)
1H-1,4-Benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-, (Z)-2-butenedioate (1:2)
2-Aminomethyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine dimaleate
Identifiers:
SMILES:
NCC1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1.O=C(O)/C=CC(=O)O
InChI:
InChI=1S/C16H15ClFN3.C4H4O4/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18;5-3(6)1-2-4(7)8/h1-7,11,21H,8-9,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
Key Properties
Melting Point
196-198 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.84 g/mol | CAS Common Chemistry |
| 419.8400000000001 g/mol | RDKit | |
| 419.10481198799994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.FC=1C=CC=CC1C2=NCC(NC=3C=CC(Cl)=CC23)CN | CAS Common Chemistry |
| InChI | InChI=1S/C16H15ClFN3.C4H4O4/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18;5-3(6)1-2-4(7)8/h1-7,11,21H,8-9,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=SXOTYHIALPUMCE-BTJKTKAUSA-N | CAS Common Chemistry |
| Melting Point | 196-198 °C | CAS Common Chemistry |
| Name | 1H-1,4-Benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-, (2Z)-2-butenedioate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 125.01 Ų | RDKit |
| LogP | 2.7811000000000003 | RDKit |
| Molar Refractivity | 109.23470000000007 | RDKit |
