4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one

C25H27F3N2O4 — CID 122641951

About 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one

4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641951) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one
• PubChem CID: 122641951
• Molecular Formula: C25H27F3N2O4
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.19
• IUPAC Name: 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one
• SMILES: Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CC=C(C(F)(F)F)CC3)ccc1-2
• InChI: InChI=1S/C25H27F3N2O4/c1-16-22(31)13-23(34-15-20-14-32-10-11-33-20)30-9-4-17-12-19(2-3-21(17)24(16)30)29-7-5-18(6-8-29)25(26,27)28/h2-3,5,12-13,20H,4,6-11,14-15H2,1H3/t20-/m0/s1
• InChIKey: GDAUDXTWBHAZMJ-FQEVSTJZSA-N
• XLogP: 3.87
• TPSA: 52.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?

The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641951) is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one.

What is the SMILES notation for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?

The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CC=C(C(F)(F)F)CC3)ccc1-2.

What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?

The InChIKey is GDAUDXTWBHAZMJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-16-22(31)13-23(34-15-20-14-32-10-11-33-20)30-9-4-17-12-19(2-3-21(17)24(16)30)29-7-5-18(6-8-29)25(26,27)28/h2-3,5,12-13,20H,4,6-11,14-15H2,1H3/t20-/m0/s1.

What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?

4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 476.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122641951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).