(2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C23H33BrFNO4 — CID 177340188

About (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

(2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 177340188) has the molecular formula C23H33BrFNO4 and a molecular weight of 486.42 g/mol. Its IUPAC name is (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

• Compound Name: (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
• PubChem CID: 177340188
• Molecular Formula: C23H33BrFNO4
• Molecular Weight: 486.42 g/mol
• Exact Mass: 485.16
• IUPAC Name: (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
• SMILES: COc1cc2c(c(Br)c1OCC1(F)CCC1)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21
• InChI: InChI=1S/C23H33BrFNO4/c1-22(2,3)30-19-12-26-9-6-14-15(16(26)11-17(19)27)10-18(28-4)21(20(14)24)29-13-23(25)7-5-8-23/h10,16-17,19,27H,5-9,11-13H2,1-4H3/t16-,17-,19-/m1/s1
• InChIKey: IZQNQLVBRUXIGE-ZHALLVOQSA-N
• XLogP: 4.58
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.42
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?

The IUPAC name of (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 177340188) is (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

What is the SMILES notation for (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?

The canonical SMILES for (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is COc1cc2c(c(Br)c1OCC1(F)CCC1)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21.

What is the InChIKey of (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?

The InChIKey is IZQNQLVBRUXIGE-ZHALLVOQSA-N. The full InChI is InChI=1S/C23H33BrFNO4/c1-22(2,3)30-19-12-26-9-6-14-15(16(26)11-17(19)27)10-18(28-4)21(20(14)24)29-13-23(25)7-5-8-23/h10,16-17,19,27H,5-9,11-13H2,1-4H3/t16-,17-,19-/m1/s1.

What are the key properties of (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?

(2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 486.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 177340188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).