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

• ChemBase ID: 222167
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(nc2c(n1C)ccc([N+](=O)[O-])c2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)Cc1nc2c(n1C)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C20H21N5O3/c1-22-18-6-5-15(25(27)28)8-16(18)21-19(22)12-23-9-13-7-14(11-23)17-3-2-4-20(26)24(17)10-13/h2-6,8,13-14H,7,9-12H2,1H3
• InChIKey: QLMZYVWBSKTLMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[(1-methyl-5-nitro-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: (1S,9S)-11-[(1-methyl-5-nitro-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: 164278077
• PubChem CID: 42648965

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6666957
• LogD (pH = 7.4): 0.9813074
• Log P: 1.3507524
• Molar Refractivity: 107.2945 cm^3
• Polarizability: 40.435314 Å^3
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds