9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

C22H26F2N2O5 — CID 122641877

About 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641877) has the molecular formula C22H26F2N2O5 and a molecular weight of 436.46 g/mol. Its IUPAC name is 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
• PubChem CID: 122641877
• Molecular Formula: C22H26F2N2O5
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.18
• IUPAC Name: 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
• SMILES: COc1c(OCC(F)F)ccc2c1CCn1c(NCC3COCCO3)cc(=O)c(C)c1-2
• InChI: InChI=1S/C22H26F2N2O5/c1-13-17(27)9-20(25-10-14-11-29-7-8-30-14)26-6-5-16-15(21(13)26)3-4-18(22(16)28-2)31-12-19(23)24/h3-4,9,14,19,25H,5-8,10-12H2,1-2H3
• InChIKey: FJDCMPOXVXVNEJ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?

The IUPAC name of 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641877) is 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

What is the SMILES notation for 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?

The canonical SMILES for 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is COc1c(OCC(F)F)ccc2c1CCn1c(NCC3COCCO3)cc(=O)c(C)c1-2.

What is the InChIKey of 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?

The InChIKey is FJDCMPOXVXVNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O5/c1-13-17(27)9-20(25-10-14-11-29-7-8-30-14)26-6-5-16-15(21(13)26)3-4-18(22(16)28-2)31-12-19(23)24/h3-4,9,14,19,25H,5-8,10-12H2,1-2H3.

What are the key properties of 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?

9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 436.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122641877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).