10-(furan-2-yl)-14,14-dimethyl-2,7,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one

• ChemBase ID: 57999
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: C12=C(Nc3c(NC1c1occc1)nccc3)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(Nc1c(N2)cccn1)c1ccco1
• InChI: InChI=1S/C18H19N3O2/c1-18(2)9-12-15(13(22)10-18)16(14-6-4-8-23-14)21-17-11(20-12)5-3-7-19-17/h3-8,16,20H,9-10H2,1-2H3,(H,19,21)
• InChIKey: IEJPXEUAPVBZRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(furan-2-yl)-14,14-dimethyl-2,7,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC Traditional name: 10-(furan-2-yl)-14,14-dimethyl-2,7,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one
• Synonyms: 10-(2-Furyl)-7,7-dimethyl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-one

Database IDs

• MDL Number: MFCD08547707
• PubChem SID: 162062762
• PubChem CID: 12989975

CALCULATED PROPERTIES

• Acid pKa: 10.983044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5980253
• LogD (pH = 7.4): 1.9989884
• Log P: 2.008038
• Molar Refractivity: 91.2958 cm^3
• Polarizability: 33.10927 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false