methyl 4-{5-cyano-6-imino-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,11,16-pentaen-4-yl}benzoate

• ChemBase ID: 214486
• Molecular Formular: C23H17N3O4
• Molecular Mass: 399.39878
• Monoisotopic Mass: 399.12190604
• SMILES: c1(c(=N)n2c(cc1c1ccc(C(=O)OC)cc1)c1c(cc3c(c1)OCO3)CC2)C#N
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc2c3cc4OCOc4cc3CCn2c(=N)c1C#N
• InChI: InChI=1S/C23H17N3O4/c1-28-23(27)14-4-2-13(3-5-14)16-9-19-17-10-21-20(29-12-30-21)8-15(17)6-7-26(19)22(25)18(16)11-24/h2-5,8-10,25H,6-7,12H2,1H3
• InChIKey: CDAADDCHKHMCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{5-cyano-6-imino-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaen-4-yl}benzoate
• IUPAC Traditional name: methyl 4-{5-cyano-6-imino-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaen-4-yl}benzoate

Database IDs

• PubChem SID: 164270396
• PubChem CID: 4967676

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9059858
• LogD (pH = 7.4): 2.6670494
• Log P: 2.6948602
• Molar Refractivity: 122.0275 cm^3
• Polarizability: 41.374115 Å^3
• Polar Surface Area: 95.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds