(12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),2,8-trien-17-one

• ChemBase ID: 5240
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: O1[C@H]2N(CCC2)C(=O)c2c1cc1c(c2)OCCO1
• Canonical SMILES: O=C1N2CCC[C@H]2Oc2c1cc1OCCOc1c2
• InChI: InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1
• InChIKey: RQEPVMAYUINZRE-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),2,8-trien-17-one
• IUPAC Traditional name: (12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),2,8-trien-17-one
• Synonyms: 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE

Database IDs

• PubChem SID: 99444069; 160968669
• PubChem CID: 5288002

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9581486
• LogD (pH = 7.4): 0.95814866
• Log P: 0.95814866
• Molar Refractivity: 62.7704 cm^3
• Polarizability: 24.123209 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.21
• LOG S: -1.41
• Solubility (Water): 9.70e+00 g/l

DETAILS

DrugBank - DB07598

Drug information: experimental