10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one

C22H26F2N2O4 — CID 118609797

IUPAC10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCOCc1cc2c(cc1OCC(F)F)-c1cc(NCC3CCCO3)cc(=O)n1CC2
InChIInChI=1S/C22H26F2N2O4/c1-28-12-15-7-14-4-5-26-19(18(14)10-20(15)30-13-21(23)24)8-16(9-22(26)27)25-11-17-3-2-6-29-17/h7-10,17,21,25H,2-6,11-13H2,1H3
InChIKeyDAIYIVURUJLSOX-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.45
Rot. Bonds8

About 10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one

10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one (PubChem CID 118609797) has the molecular formula C22H26F2N2O4 and a molecular weight of 420.46 g/mol. Its IUPAC name is 10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one.

Molecular Properties

Compound Name10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one
PubChem CID118609797
Molecular FormulaC22H26F2N2O4
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCOCc1cc2c(cc1OCC(F)F)-c1cc(NCC3CCCO3)cc(=O)n1CC2
InChIInChI=1S/C22H26F2N2O4/c1-28-12-15-7-14-4-5-26-19(18(14)10-20(15)30-13-21(23)24)8-16(9-22(26)27)25-11-17-3-2-6-29-17/h7-10,17,21,25H,2-6,11-13H2,1H3
InChIKeyDAIYIVURUJLSOX-UHFFFAOYSA-N
XLogP3.45
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one with MolForge

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Related Compounds

9-(2,2-difluoroethoxy)-10-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118609845
9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-10-(2,2,2-trifluoroethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118609785
8,9-dimethoxy-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118615118
1-methyl-2-(oxolan-2-ylmethylamino)-10-(sulfanylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 144982871
9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641932
8,11-dimethoxy-2-(oxolan-2-ylmethoxy)-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118609752
9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641877
9-hydroxy-1-methyl-4-(oxan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122650468
4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline
CID 82858458
4-ethoxy-3-(methoxymethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 133254195
9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684898
2-(methoxymethyl)-6-(2-methylpropoxy)-N-(oxolan-2-ylmethyl)pyrimidin-4-amine
CID 82456711

Frequently Asked Questions

What is the IUPAC name of 10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one?
The IUPAC name of 10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one (CID 118609797) is 10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one.
What is the SMILES notation for 10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one?
The canonical SMILES for 10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one is COCc1cc2c(cc1OCC(F)F)-c1cc(NCC3CCCO3)cc(=O)n1CC2.
What is the InChIKey of 10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one?
The InChIKey is DAIYIVURUJLSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O4/c1-28-12-15-7-14-4-5-26-19(18(14)10-20(15)30-13-21(23)24)8-16(9-22(26)27)25-11-17-3-2-6-29-17/h7-10,17,21,25H,2-6,11-13H2,1H3.
What are the key properties of 10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one?
10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one has a molecular weight of 420.46 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2-difluoroethoxy)-9-(methoxymethyl)-2-(oxolan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-4-one is sourced from PubChem (CID 118609797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).