[Synonyms]
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: (4S,
5S)-4-(benzoyl)-5-(4-fluorophenyl)-1-(6-methylpyridin-1-ium-2-yl)
pyrrolidine-2,3-dione
Canonical SMILES: CC1=[NH+]C(=CC=C1)N2C(C(C(=O)C2=O)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)F
Isomeric SMILES: CC1=[NH+]C(=CC=C1)N2[C@@H]([C@H](C(=O)C2=O)C(=O)C3=CC=CC=C3)C4=CC=C(C=
C4)F
InChI: InChI=1/C23H17FN2O3/c1-14-6-5-9-18(25-14)26-20(15-10-12-17(24)13-11-15)
19(22(28)23(26)29)21(27)16-7-3-2-4-8-16/h2-13,19-20H,1H3/p+1/t19-,
20+/m0/s1/fC23H18FN2O3/h25H/q+1
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 389.399023 [g/mol] |
| Molecular Formula | C23H18FN2O3+ |
| XLogP | 4 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 4 |
| Rotatable Bond Count | 4 |
| Tautomer Count | 3 |
| Exact Mass | 389.130146 |
| MonoIsotopic Mass | 389.130146 |
| Topological Polar Surface Area | 68.6 |
| Heavy Atom Count | 29 |
| Formal Charge | 1 |
| Complexity | 640 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 2 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: (4S,
5S)-4-(benzoyl)-5-(4-fluorophenyl)-1-(6-methylpyridin-1-ium-2-yl)
pyrrolidine-2,3-dione
Canonical SMILES: CC1=[NH+]C(=CC=C1)N2C(C(C(=O)C2=O)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)F
Isomeric SMILES: CC1=[NH+]C(=CC=C1)N2[C@@H]([C@H](C(=O)C2=O)C(=O)C3=CC=CC=C3)C4=CC=C(C=
C4)F
InChI: InChI=1/C23H17FN2O3/c1-14-6-5-9-18(25-14)26-20(15-10-12-17(24)13-11-15)
19(22(28)23(26)29)21(27)16-7-3-2-4-8-16/h2-13,19-20H,1H3/p+1/t19-,
20+/m0/s1/fC23H18FN2O3/h25H/q+1
