(1R,2S,3R,13R,14R,16S)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

• ChemBase ID: 209321
• Molecular Formular: C23H18FNO4
• Molecular Mass: 391.3917232
• Monoisotopic Mass: 391.12198628
• SMILES: N12[C@H]([C@H]3[C@@H]([C@@H]1C(=O)c1ccc(cc1)F)[C@H]1O[C@@H](C3=O)OC1)c1c(C=C2)cccc1
• Canonical SMILES: O=C1[C@H]2OC[C@H](O2)[C@H]2[C@@H]1[C@H]1N([C@H]2C(=O)c2ccc(cc2)F)C=Cc2c1cccc2
• InChI: InChI=1S/C23H18FNO4/c24-14-7-5-13(6-8-14)21(26)20-17-16-11-28-23(29-16)22(27)18(17)19-15-4-2-1-3-12(15)9-10-25(19)20/h1-10,16-20,23H,11H2/t16-,17-,18+,19-,20+,23-/m0/s1
• InChIKey: YANFNRSMJXESCV-FQOWZCASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,13R,14R,16S)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^7,^1^2]nonadeca-5,7,9,11-tetraen-15-one
• IUPAC Traditional name: (1R,2S,3R,13R,14R,16S)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^7,^1^2]nonadeca-5,7,9,11-tetraen-15-one

Database IDs

• PubChem SID: 164265231
• PubChem CID: 11876359

CALCULATED PROPERTIES

• Acid pKa: 11.702043
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2215793
• LogD (pH = 7.4): 3.3009198
• Log P: 3.3668683
• Molar Refractivity: 102.8594 cm^3
• Polarizability: 39.428463 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds