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Molecule
(Αs)-N-[(1S)-2-[[(7S)-6,7-Dihydro-5-Methyl-6-Oxo-5H-Dibenz[B,D]Azepin-7-Yl]Amino]-1-Methyl-2-Oxoethyl]-3,5-Difluoro-Α-Hydroxybenzeneacetamide
CAS: 209984-57-6 · C26H23F2N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 209984-57-6
- Molecular Formula
- C26H23F2N3O4
- Molecular Mass
- 479.48 g/mol
Identifiers
CAS Registry Number
209984-57-6
SMILES
C[C@H](N=C(O)[C@@H](O)c1cc(F)cc(F)c1)C(O)=N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChI Key
ULSSJYNJIZWPSB-CVRXJBIPSA-N
InChI
InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)/t14-,22-,23-/m0/s1
Names and Synonyms
- (Αs)-N-[(1S)-2-[[(7S)-6,7-Dihydro-5-Methyl-6-Oxo-5H-Dibenz[B,D]Azepin-7-Yl]Amino]-1-Methyl-2-Oxoethyl]-3,5-Difluoro-Α-Hydroxybenzeneacetamide Synonym
- Benzeneacetamide, N-[(1S)-2-[[(7S)-6,7-dihydro-5-methyl-6-oxo-5H-dibenz[b,d]azepin-7-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluoro-α-hydroxy-, (αS)- Synonym
- (αS)-N-[(1S)-2-[[(7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz[b,d]azepin-7-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluoro-α-hydroxybenzeneacetamide Synonym
- LY 411575 Synonym
- LY 411,575 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 479.48 g/mol | CAS Common Chemistry |
| 479.4830000000002 g/mol | RDKit | |
| 479.483 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)NC1C(=O)N(C=2C=CC=CC2C=3C=CC=CC31)C)C)C(O)C=4C=C(F)C=C(F)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)/t14-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ULSSJYNJIZWPSB-CVRXJBIPSA-N | CAS Common Chemistry |
| Name | (αS)-N-[(1S)-2-[[(7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz[b,d]azepin-7-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluoro-α-hydroxybenzeneacetamide | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.72000000000001 Ų | RDKit |
| 105.72 Ų | RDKit | |
| 105.49 Ų | chempirical lib | |
| LogP | 4.684400000000004 | RDKit |
| 4.6844 | RDKit | |
| Molar Refractivity | 128.9364 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1923 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 479.16566265600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 479.48 g/mol. Edit any field — others recompute live.
