10-[4-(2-fluorophenyl)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: 217425
• Molecular Formular: C29H21FN4O2
• Molecular Mass: 476.5010432
• Monoisotopic Mass: 476.16485415
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(c2c(F)cccc2)CC1)cccc3
• Canonical SMILES: O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H21FN4O2/c30-22-10-4-6-12-25(22)32-13-15-33(16-14-32)29(36)23-17-21-18-7-3-5-11-24(18)34-27(21)26(31-23)19-8-1-2-9-20(19)28(34)35/h1-12,17H,13-16H2
• InChIKey: NURDNHOTKFMWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(2-fluorophenyl)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-(2-fluorophenyl)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: 164273335
• PubChem CID: 16407462

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6718106
• LogD (pH = 7.4): 4.671811
• Log P: 4.671811
• Molar Refractivity: 135.2271 cm^3
• Polarizability: 54.150536 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds