(1S,9R)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 120161
• Molecular Formular: C15H15ClN4O
• Molecular Mass: 302.7588
• Monoisotopic Mass: 302.0934388
• SMILES: n12c([C@@H]3CN(c4nc(ncc4)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1nccc(n1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H15ClN4O/c16-15-17-5-4-13(18-15)19-7-10-6-11(9-19)12-2-1-3-14(21)20(12)8-10/h1-5,10-11H,6-9H2
• InChIKey: QUGHHEXVVGYINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-chloropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1R,5S)-3-(2-chloropyrimidin-4-yl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one

Database IDs

• PubChem SID: 162214514
• PubChem CID: 52897315

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5733275
• LogD (pH = 7.4): 1.5738059
• Log P: 1.573812
• Molar Refractivity: 85.1979 cm^3
• Polarizability: 30.502111 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds