(11S)-N-(2-methoxyethyl)-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-carboxamide

• ChemBase ID: 211306
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCOC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COCCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21N3O3/c1-28-11-10-23-21(26)18-12-16-13-6-4-5-9-17(13)24-19(16)20-14-7-2-3-8-15(14)22(27)25(18)20/h2-9,18,20,24H,10-12H2,1H3,(H,23,26)/t18-,20?/m0/s1
• InChIKey: CNIPZQWVOYKHQS-LROBGIAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-(2-methoxyethyl)-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-carboxamide
• IUPAC Traditional name: (11S)-N-(2-methoxyethyl)-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-carboxamide

Database IDs

• PubChem SID: 164267216
• PubChem CID: 16403789

CALCULATED PROPERTIES

• Acid pKa: 14.084889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9250549
• LogD (pH = 7.4): 1.9250548
• Log P: 1.9250549
• Molar Refractivity: 105.6331 cm^3
• Polarizability: 41.276543 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds