10-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 216879
• Molecular Formular: C28H20N4O4
• Molecular Mass: 476.4828
• Monoisotopic Mass: 476.14845514
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(C(=O)c2occc2)CC1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C28H20N4O4/c33-26-19-8-2-1-7-18(19)24-25-20(17-6-3-4-9-22(17)32(25)26)16-21(29-24)27(34)30-11-13-31(14-12-30)28(35)23-10-5-15-36-23/h1-10,15-16H,11-14H2
• InChIKey: CJFVMVCLJZICAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 10-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164272789
• PubChem CID: 16407053

CALCULATED PROPERTIES

• Polarizability: 53.038567 Å^3
• Polar Surface Area: 88.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7793043
• LogD (pH = 7.4): 2.7793045
• Log P: 2.7793045
• Molar Refractivity: 131.8448 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds