4-(2H-1,3-benzodioxol-5-yl)-6-imino-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,11,16-pentaene-5-carbonitrile

• ChemBase ID: 214585
• Molecular Formular: C22H15N3O4
• Molecular Mass: 385.3722
• Monoisotopic Mass: 385.10625598
• SMILES: c1(c(=N)n2c(cc1c1cc3c(OCO3)cc1)c1c(cc3c(c1)OCO3)CC2)C#N
• Canonical SMILES: N#Cc1c(cc2n(c1=N)CCc1c2cc2OCOc2c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H15N3O4/c23-9-16-14(12-1-2-18-19(5-12)27-10-26-18)7-17-15-8-21-20(28-11-29-21)6-13(15)3-4-25(17)22(16)24/h1-2,5-8,24H,3-4,10-11H2
• InChIKey: FIZKHAPKKNXNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-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-pentaene-5-carbonitrile
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-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-pentaene-5-carbonitrile

Database IDs

• PubChem SID: 164270495
• PubChem CID: 4967880

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5196618
• LogD (pH = 7.4): 2.2863433
• Log P: 2.3146167
• Molar Refractivity: 115.7691 cm^3
• Polarizability: 39.425156 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds