NVR
- Molecular formula
- C23 H21 N3 O5
- Molecular weight (g/mol)
- 419.44
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 2
Names & identifiers
- IUPAC name
- (1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione
- SMILES
- c1cc2cc(c1)OCC=CCOc3cccc(c3)C4=NC(=C(C(=O)N4)O)C(=O)NCC2
- Isomeric SMILES
- c1cc2cc(c1)OC/C=CCOc3cccc(c3)C4=NC(=C(C(=O)N4)O)C(=O)NCC2
- InChI
- InChI=1S/C23H21N3O5/c27-20-19-22(28)24-10-9-15-5-3-7-17(13-15)30-11-1-2-12-31-18-8-4-6-16(14-18)21(25-19)26-23(20)29/h1-8,13-14,27H,9-12H2,(H,24,28)(H,25,26,29)/b2-1-
- InChIKey
- BGEWHIHKXORALY-UPHRSURJSA-N
Chemical & physical properties
- HBA
- 6
- HBD
- 3
- TPSA (Ų)
- 113.54
- cLogP
- 2.44
- Chiral atoms
- 0
- Molar refractivity
- 114.57
- Rings
- 4
- Aromatic rings
- 3
- Fraction Csp³
- 0.17
- Formal charge
- 0
Calculated properties
QED0.483
NPScore0.071212922
SAScore8.43337496