(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one hydroiodide

• ChemBase ID: 119454
• Molecular Formular: C15H23IN2O
• Molecular Mass: 374.26039
• Monoisotopic Mass: 374.08551137
• SMILES: N12[C@@H]([C@@H]3[C@@H]4[C@H](C1)CCCN4CCC3)CC=CC2=O.I
• Canonical SMILES: O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3.I
• InChI: InChI=1S/C15H22N2O.HI/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14;/h1,7,11-13,15H,2-6,8-10H2;1H/t11-,12+,13+,15-;/m0./s1
• InChIKey: CEWQSCWBTCPHTG-PUILLJIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadec-4-en-6-one hydroiodide
• IUPAC Traditional name: (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadec-4-en-6-one hydroiodide
• Synonyms: (4(1)S,7aS,13aR,13bR)-2,3,5,6,7,7a,8,13,13a,13b-decahydro-1H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10(4(1)H)-one hydroiodide

Database IDs

• PubChem SID: 162107867
• PubChem CID: 51051782

CALCULATED PROPERTIES

• Acid pKa: 17.835543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3666615
• LogD (pH = 7.4): -1.3124782
• Log P: 1.0737509
• Molar Refractivity: 72.5418 cm^3
• Polarizability: 27.934605 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HI

DETAILS

InterBioScreen - BB_NC-1020

Isomers