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

C22H30F3NO4 — CID 177340272

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

(2R,3R,11bR)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 177340272) has the molecular formula C22H30F3NO4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2R,3R,11bR)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-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)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
• PubChem CID: 177340272
• Molecular Formula: C22H30F3NO4
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.21
• IUPAC Name: (2R,3R,11bR)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
• SMILES: COc1cc2c(c(F)c1OC[C@@H]1CC1(F)F)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21
• InChI: InChI=1S/C22H30F3NO4/c1-21(2,3)30-18-10-26-6-5-13-14(15(26)8-16(18)27)7-17(28-4)20(19(13)23)29-11-12-9-22(12,24)25/h7,12,15-16,18,27H,5-6,8-11H2,1-4H3/t12-,15+,16+,18+/m0/s1
• InChIKey: CQOBXCADEHHQND-LMWIJYBJSA-N
• XLogP: 3.72
• 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	429.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R,11bR)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-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)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 177340272) is (2R,3R,11bR)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-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)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-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)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is COc1cc2c(c(F)c1OC[C@@H]1CC1(F)F)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21.

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

The InChIKey is CQOBXCADEHHQND-LMWIJYBJSA-N. The full InChI is InChI=1S/C22H30F3NO4/c1-21(2,3)30-18-10-26-6-5-13-14(15(26)8-16(18)27)7-17(28-4)20(19(13)23)29-11-12-9-22(12,24)25/h7,12,15-16,18,27H,5-6,8-11H2,1-4H3/t12-,15+,16+,18+/m0/s1.

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

(2R,3R,11bR)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-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 429.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,11bR)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-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 177340272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).