(3S)-1',1',3'-trimethyl-1',3'-dihydrospiro[[1,4]oxazino[3,2-f]quinoline-3,2'-benzo[e]indole]

• ChemBase ID: 185951
• Molecular Formular: C25H21N3O
• Molecular Mass: 379.45374
• Monoisotopic Mass: 379.16846231
• SMILES: [C@]12(N(c3c(C1(C)C)c1c(cc3)cccc1)C)Oc1c(N=C2)c2c(nccc2)cc1
• Canonical SMILES: CN1c2ccc3c(c2C([C@@]21C=Nc1c(O2)ccc2c1cccn2)(C)C)cccc3
• InChI: InChI=1S/C25H21N3O/c1-24(2)22-17-8-5-4-7-16(17)10-12-20(22)28(3)25(24)15-27-23-18-9-6-14-26-19(18)11-13-21(23)29-25/h4-15H,1-3H3/t25-/m1/s1
• InChIKey: HFJWOIWKKXHDCY-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1',1',3'-trimethyl-1',3'-dihydrospiro[[1,4]oxazino[3,2-f]quinoline-3,2'-benzo[e]indole]
• IUPAC Traditional name: (3S)-1',1',3'-trimethylspiro[[1,4]oxazino[3,2-f]quinoline-3,2'-benzo[e]indole]

Database IDs

• PubChem SID: 164241861
• PubChem CID: 6990036

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.0265408
• LogD (pH = 7.4): 6.0277605
• Log P: 6.0277762
• Molar Refractivity: 116.4318 cm^3
• Polarizability: 46.19777 Å^3
• Polar Surface Area: 37.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds