(1S)-7,15-dibromo-8-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carbaldehyde

• ChemBase ID: 169914
• Molecular Formular: C17H15Br2NO4
• Molecular Mass: 457.1133
• Monoisotopic Mass: 454.93678197
• SMILES: C1C2[C@@]3(C=C(C1=O)Br)c1c(O2)cc(c(c1CN(CC3)C=O)Br)OC
• Canonical SMILES: O=CN1CC[C@@]23c4c(C1)c(Br)c(OC)cc4OC3CC(=O)C(=C2)Br
• InChI: InChI=1S/C17H15Br2NO4/c1-23-13-5-12-15-9(16(13)19)7-20(8-21)3-2-17(15)6-10(18)11(22)4-14(17)24-12/h5-6,8,14H,2-4,7H2,1H3/t14?,17-/m1/s1
• InChIKey: BMAIEDSRZQHEEY-FBMWCMRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-7,15-dibromo-8-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraene-4-carbaldehyde
• IUPAC Traditional name: (1S)-7,15-dibromo-8-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraene-4-carbaldehyde
• Synonyms: 1,7-Dibromo-4a,5,9,10-tetrahydro-2-methoxy-6-oxo-6H-benzofuro[3a,3,2-ef][2]benzazepine-11(12H)-carboxaldehyde; rac-(4aα)-4a,5,9,10,11,12-Hexahydro-1,5-dibromo-11-formyl-3-methoxy-6H-benzofuro[3a,3,2-e,f][2]benzazepin-6-one

Database IDs

• CAS Number: 1076198-20-3
• PubChem SID: 162264046
• PubChem CID: 71317220

CALCULATED PROPERTIES

• Acid pKa: 17.179518
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3036907
• LogD (pH = 7.4): 2.3036914
• Log P: 2.3036914
• Molar Refractivity: 96.3099 cm^3
• Polarizability: 36.616516 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Brown Foam Solid

DETAILS

Toronto Research Chemicals - H293930

An intermediate in the synthesis of Galanthamine.