(1S)-7-bromo-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: 169913
• Molecular Formular: C17H16BrNO4
• Molecular Mass: 378.21724
• Monoisotopic Mass: 377.02627
• SMILES: C1C2[C@@]3(C=CC1=O)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
• InChI: InChI=1S/C17H16BrNO4/c1-22-13-7-12-15-11(16(13)18)8-19(9-20)5-4-17(15)3-2-10(21)6-14(17)23-12/h2-3,7,9,14H,4-6,8H2,1H3/t14?,17-/m0/s1
• InChIKey: YLJGRXPIIRKMCQ-JRZJBTRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-7-bromo-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-bromo-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: rac-(4aα)-4a,5,9,10,11,12-Hexahydro-1-bromo-3-methoxy]-11-formyl-6H-benzofuran[3a,3,2-e,f][2]benzazepin-6-one

Database IDs

• PubChem SID: 162264045
• PubChem CID: 71317219

CALCULATED PROPERTIES

• Acid pKa: 17.941317
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7500303
• LogD (pH = 7.4): 1.750031
• Log P: 1.750031
• Molar Refractivity: 88.7006 cm^3
• Polarizability: 33.680435 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 Solid