(1R,9S)-11-[(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 222026
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(nc2c(n1C)ccc(c2)N)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H23N5O/c1-23-18-6-5-15(21)8-16(18)22-19(23)12-24-9-13-7-14(11-24)17-3-2-4-20(26)25(17)10-13/h2-6,8,13-14H,7,9-12,21H2,1H3
• InChIKey: BDYQAVMUVYQSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-[(5-amino-1-methyl-1,3-benzodiazol-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164277936
• PubChem CID: 39377565

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6521468
• LogD (pH = 7.4): 0.015345872
• Log P: 0.5818422
• Molar Refractivity: 104.6702 cm^3
• Polarizability: 39.709442 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds