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1-Cyclopropyl-6-Fluoro-1,4-Dihydro-8-Hydroxy-7-[(4As,7As)-Octahydro-6H-Pyrrolo[3,4-B]Pyridin-6-Yl]-4-Oxo-3-Quinolinecarboxylic Acid
CAS: 721970-36-1 | C20H22FN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
721970-36-1
Molecular Formula:
C20H22FN3O4
Molecular Mass:
387.41 g/mol
Names and Synonyms:
1-Cyclopropyl-6-Fluoro-1,4-Dihydro-8-Hydroxy-7-[(4As,7As)-Octahydro-6H-Pyrrolo[3,4-B]Pyridin-6-Yl]-4-Oxo-3-Quinolinecarboxylic Acid
3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-hydroxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-
1-Cyclopropyl-6-fluoro-1,4-dihydro-8-hydroxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cn(C2CC2)c2c(O)c(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc2c1=O
InChI:
InChI=1S/C20H22FN3O4/c21-14-6-12-16(24(11-3-4-11)8-13(18(12)25)20(27)28)19(26)17(14)23-7-10-2-1-5-22-15(10)9-23/h6,8,10-11,15,22,26H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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6
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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 | 387.41 g/mol | CAS Common Chemistry |
| 387.4110000000001 g/mol | RDKit | |
| 387.15943440399997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(O)C(=C(F)C=C2C1=O)N3CC4NCCCC4C3)C5CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22FN3O4/c21-14-6-12-16(24(11-3-4-11)8-13(18(12)25)20(27)28)19(26)17(14)23-7-10-2-1-5-22-15(10)9-23/h6,8,10-11,15,22,26H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IRASTQSQRDRSEH-ZUZCIYMTSA-N | CAS Common Chemistry |
| Name | 1-Cyclopropyl-6-fluoro-1,4-dihydro-8-hydroxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.79999999999998 Ų | RDKit |
| LogP | 2.0675 | RDKit |
| Molar Refractivity | 101.78880000000005 | RDKit |
