3-(4-fluorophenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 203995
• Molecular Formular: C22H16FNO3
• Molecular Mass: 361.3657432
• Monoisotopic Mass: 361.1114216
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C22H16FNO3/c1-13-20-14(11-24(12-26-20)16-8-6-15(23)7-9-16)10-19-17-4-2-3-5-18(17)22(25)27-21(13)19/h2-10H,11-12H2,1H3
• InChIKey: KIDILMWDUJNINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164259905
• PubChem CID: 1767464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1948724
• LogD (pH = 7.4): 5.1948724
• Log P: 5.1948724
• Molar Refractivity: 100.5416 cm^3
• Polarizability: 38.87735 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds