6-chloro-3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl}-7-methoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 218235
• Molecular Formular: C28H33ClN2O4
• Molecular Mass: 497.02562
• Monoisotopic Mass: 496.21288523
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C28H33ClN2O4/c1-16-20-12-22(29)25(34-2)14-24(20)35-28(33)21(16)13-26(32)31-9-5-6-17-10-18-11-19(27(17)31)15-30-8-4-3-7-23(18)30/h10,12,14,18-19,23,27H,3-9,11,13,15H2,1-2H3/t18-,19-,23+,27+/m0/s1
• InChIKey: DCAAXUCSLBNEQL-ZBTIZDTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-7-methoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-7-methoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164274145
• PubChem CID: 16408210

CALCULATED PROPERTIES

• Acid pKa: 14.672567
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13071339
• LogD (pH = 7.4): 1.3598306
• Log P: 3.5326698
• Molar Refractivity: 136.4454 cm^3
• Polarizability: 52.836037 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds