1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

C22H32F3NO3 — CID 177340184

IUPAC1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(c(F)c1OC)CCN1CC(OC(C)(C)C)CCC21.FC1(F)CC1
InChIInChI=1S/C19H28FNO3.C3H4F2/c1-19(2,3)24-12-6-7-15-14-10-16(22-4)18(23-5)17(20)13(14)8-9-21(15)11-12;4-3(5)1-2-3/h10,12,15H,6-9,11H2,1-5H3;1-2H2
InChIKeyLXSCXLDEUYTRHB-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.14
Rot. Bonds3

About 1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 177340184) has the molecular formula C22H32F3NO3 and a molecular weight of 415.50 g/mol. Its IUPAC name is 1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
PubChem CID177340184
Molecular FormulaC22H32F3NO3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Name1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(c(F)c1OC)CCN1CC(OC(C)(C)C)CCC21.FC1(F)CC1
InChIInChI=1S/C19H28FNO3.C3H4F2/c1-19(2,3)24-12-6-7-15-14-10-16(22-4)18(23-5)17(20)13(14)8-9-21(15)11-12;4-3(5)1-2-3/h10,12,15H,6-9,11H2,1-5H3;1-2H2
InChIKeyLXSCXLDEUYTRHB-UHFFFAOYSA-N
XLogP5.14
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine with MolForge

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Related Compounds

8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-propan-2-yloxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340104
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]quinolizine
CID 177339994
8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340246
9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103844
8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340096
(2R,3R,11bR)-9-[(3,3-difluorocyclopentyl)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 177340129
9-cyclopropyloxy-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171104007
10-methoxy-9-(1-methylcyclobutyl)oxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103966
(2R,3R,11bR)-8-fluoro-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340153
(2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340087
9-(2-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103973
(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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The IUPAC name of 1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 177340184) is 1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for 1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The canonical SMILES for 1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is COc1cc2c(c(F)c1OC)CCN1CC(OC(C)(C)C)CCC21.FC1(F)CC1.
What is the InChIKey of 1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The InChIKey is LXSCXLDEUYTRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO3.C3H4F2/c1-19(2,3)24-12-6-7-15-14-10-16(22-4)18(23-5)17(20)13(14)8-9-21(15)11-12;4-3(5)1-2-3/h10,12,15H,6-9,11H2,1-5H3;1-2H2.
What are the key properties of 1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 415.50 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 177340184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).