8-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride

• ChemBase ID: 228117
• Molecular Formular: C25H25ClN2O5
• Molecular Mass: 468.9294
• Monoisotopic Mass: 468.14519959
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(CN1CCCCCC1)cnc2C.Cl
• Canonical SMILES: O=c1oc2cc3OCOc3cc2c(c1)c1cc2c(o1)c(C)ncc2CN1CCCCCC1.Cl
• InChI: InChI=1S/C25H24N2O5.ClH/c1-15-25-17(16(12-26-15)13-27-6-4-2-3-5-7-27)8-20(32-25)19-10-24(28)31-21-11-23-22(9-18(19)21)29-14-30-23;/h8-12H,2-7,13-14H2,1H3;1H
• InChIKey: FKDBVBBIWGZJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride
• IUPAC Traditional name: 8-[4-(azepan-1-ylmethyl)-7-methylfuro[2,3-c]pyridin-2-yl]-2H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride

Database IDs

• PubChem SID: 164284027
• PubChem CID: 71755234

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.12440662
• LogD (pH = 7.4): 1.4781924
• Log P: 3.0689454
• Molar Refractivity: 127.3071 cm^3
• Polarizability: 46.680954 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds