methyl (11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylate

• ChemBase ID: 211885
• Molecular Formular: C20H16N2O3
• Molecular Mass: 332.35264
• Monoisotopic Mass: 332.11609238
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)OC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H16N2O3/c1-25-20(24)16-10-14-11-6-4-5-9-15(11)21-17(14)18-12-7-2-3-8-13(12)19(23)22(16)18/h2-9,16,18,21H,10H2,1H3/t16-,18?/m0/s1
• InChIKey: IRXJFQHEWRGUEC-ATNAJCNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylate
• IUPAC Traditional name: methyl (11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylate

Database IDs

• PubChem SID: 164267795
• PubChem CID: 15433060

CALCULATED PROPERTIES

• Acid pKa: 14.12372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.701191
• LogD (pH = 7.4): 2.701191
• Log P: 2.701191
• Molar Refractivity: 92.6398 cm^3
• Polarizability: 36.457985 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds