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

C24H34BrF2NO4 — CID 177340046

About (2R,3R,11bR)-8-bromo-9-[(2,2-difluorocyclopentyl)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-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 177340046) has the molecular formula C24H34BrF2NO4 and a molecular weight of 518.44 g/mol. Its IUPAC name is (2R,3R,11bR)-8-bromo-9-[(2,2-difluorocyclopentyl)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-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
• PubChem CID: 177340046
• Molecular Formula: C24H34BrF2NO4
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.16
• IUPAC Name: (2R,3R,11bR)-8-bromo-9-[(2,2-difluorocyclopentyl)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)c1OCC1CCCC1(F)F)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21
• InChI: InChI=1S/C24H34BrF2NO4/c1-23(2,3)32-20-12-28-9-7-15-16(17(28)11-18(20)29)10-19(30-4)22(21(15)25)31-13-14-6-5-8-24(14,26)27/h10,14,17-18,20,29H,5-9,11-13H2,1-4H3/t14?,17-,18-,20-/m1/s1
• InChIKey: VQMLCZZVQRNQPP-GBVRDRGOSA-N
• XLogP: 5.12
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	5.12
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-[(2,2-difluorocyclopentyl)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-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 177340046) is (2R,3R,11bR)-8-bromo-9-[(2,2-difluorocyclopentyl)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-[(2,2-difluorocyclopentyl)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-[(2,2-difluorocyclopentyl)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)c1OCC1CCCC1(F)F)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-[(2,2-difluorocyclopentyl)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 VQMLCZZVQRNQPP-GBVRDRGOSA-N. The full InChI is InChI=1S/C24H34BrF2NO4/c1-23(2,3)32-20-12-28-9-7-15-16(17(28)11-18(20)29)10-19(30-4)22(21(15)25)31-13-14-6-5-8-24(14,26)27/h10,14,17-18,20,29H,5-9,11-13H2,1-4H3/t14?,17-,18-,20-/m1/s1.

What are the key properties of (2R,3R,11bR)-8-bromo-9-[(2,2-difluorocyclopentyl)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-[(2,2-difluorocyclopentyl)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 518.44 g/mol, XLogP of 5.12, 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-[(2,2-difluorocyclopentyl)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 177340046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).