4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one

C23H29F3N2O4 — CID 145172935

IUPAC4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(N(C)CCC(F)(F)F)ccc1-2)OC
InChIInChI=1S/C23H29F3N2O4/c1-15-20(29)12-21(32-14-18(31-4)13-30-3)28-9-7-16-11-17(5-6-19(16)22(15)28)27(2)10-8-23(24,25)26/h5-6,11-12,18H,7-10,13-14H2,1-4H3/t18-/m0/s1
InChIKeyCJKKXLKKJQTNPA-SFHVURJKSA-N
MW454.49 g/mol
LogP3.81
Rot. Bonds9

About 4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one

4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 145172935) has the molecular formula C23H29F3N2O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID145172935
Molecular FormulaC23H29F3N2O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(N(C)CCC(F)(F)F)ccc1-2)OC
InChIInChI=1S/C23H29F3N2O4/c1-15-20(29)12-21(32-14-18(31-4)13-30-3)28-9-7-16-11-17(5-6-19(16)22(15)28)27(2)10-8-23(24,25)26/h5-6,11-12,18H,7-10,13-14H2,1-4H3/t18-/m0/s1
InChIKeyCJKKXLKKJQTNPA-SFHVURJKSA-N
XLogP3.81
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one (CID 145172935) is 4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one is COC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(N(C)CCC(F)(F)F)ccc1-2)OC.
What is the InChIKey of 4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is CJKKXLKKJQTNPA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29F3N2O4/c1-15-20(29)12-21(32-14-18(31-4)13-30-3)28-9-7-16-11-17(5-6-19(16)22(15)28)27(2)10-8-23(24,25)26/h5-6,11-12,18H,7-10,13-14H2,1-4H3/t18-/m0/s1.
What are the key properties of 4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one?
4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 454.49 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-9-[methyl(3,3,3-trifluoropropyl)amino]-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 145172935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).