4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one

C21H23F3N2O4 — CID 122641896

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(NCC(F)(F)F)ccc1-2
InChIInChI=1S/C21H23F3N2O4/c1-13-18(27)9-19(30-11-16-10-28-6-7-29-16)26-5-4-14-8-15(25-12-21(22,23)24)2-3-17(14)20(13)26/h2-3,8-9,16,25H,4-7,10-12H2,1H3/t16-/m0/s1
InChIKeyJYDFXBBNLSQCAD-INIZCTEOSA-N
MW424.42 g/mol
LogP3.15
Rot. Bonds5

About 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one

4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641896) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122641896
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(NCC(F)(F)F)ccc1-2
InChIInChI=1S/C21H23F3N2O4/c1-13-18(27)9-19(30-11-16-10-28-6-7-29-16)26-5-4-14-8-15(25-12-21(22,23)24)2-3-17(14)20(13)26/h2-3,8-9,16,25H,4-7,10-12H2,1H3/t16-/m0/s1
InChIKeyJYDFXBBNLSQCAD-INIZCTEOSA-N
XLogP3.15
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641896) is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(NCC(F)(F)F)ccc1-2.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is JYDFXBBNLSQCAD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-13-18(27)9-19(30-11-16-10-28-6-7-29-16)26-5-4-14-8-15(25-12-21(22,23)24)2-3-17(14)20(13)26/h2-3,8-9,16,25H,4-7,10-12H2,1H3/t16-/m0/s1.
What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one?
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 424.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 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-(2,2,2-trifluoroethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122641896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).