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

C25H29F3N2O4 — CID 122641957

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CCC(C(F)(F)F)CC3)ccc1-2
InChIInChI=1S/C25H29F3N2O4/c1-16-22(31)13-23(34-15-20-14-32-10-11-33-20)30-9-4-17-12-19(2-3-21(17)24(16)30)29-7-5-18(6-8-29)25(26,27)28/h2-3,12-13,18,20H,4-11,14-15H2,1H3/t20-/m0/s1
InChIKeyDXZIRJSZVYFLLX-FQEVSTJZSA-N
MW478.51 g/mol
LogP3.95
Rot. Bonds4

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

4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641957) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122641957
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CCC(C(F)(F)F)CC3)ccc1-2
InChIInChI=1S/C25H29F3N2O4/c1-16-22(31)13-23(34-15-20-14-32-10-11-33-20)30-9-4-17-12-19(2-3-21(17)24(16)30)29-7-5-18(6-8-29)25(26,27)28/h2-3,12-13,18,20H,4-11,14-15H2,1H3/t20-/m0/s1
InChIKeyDXZIRJSZVYFLLX-FQEVSTJZSA-N
XLogP3.95
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
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-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641957) is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CCC(C(F)(F)F)CC3)ccc1-2.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is DXZIRJSZVYFLLX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-16-22(31)13-23(34-15-20-14-32-10-11-33-20)30-9-4-17-12-19(2-3-21(17)24(16)30)29-7-5-18(6-8-29)25(26,27)28/h2-3,12-13,18,20H,4-11,14-15H2,1H3/t20-/m0/s1.
What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 478.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 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-[4-(trifluoromethyl)piperidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122641957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).