4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one

C23H25F3N2O4 — CID 122641915

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CC(C(F)(F)F)C3)ccc1-2
InChIInChI=1S/C23H25F3N2O4/c1-14-20(29)9-21(32-13-18-12-30-6-7-31-18)28-5-4-15-8-17(2-3-19(15)22(14)28)27-10-16(11-27)23(24,25)26/h2-3,8-9,16,18H,4-7,10-13H2,1H3/t18-/m0/s1
InChIKeyIFNGYUIZVZZHNW-SFHVURJKSA-N
MW450.46 g/mol
LogP3.17
Rot. Bonds4

About 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one

4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641915) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122641915
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CC(C(F)(F)F)C3)ccc1-2
InChIInChI=1S/C23H25F3N2O4/c1-14-20(29)9-21(32-13-18-12-30-6-7-31-18)28-5-4-15-8-17(2-3-19(15)22(14)28)27-10-16(11-27)23(24,25)26/h2-3,8-9,16,18H,4-7,10-13H2,1H3/t18-/m0/s1
InChIKeyIFNGYUIZVZZHNW-SFHVURJKSA-N
XLogP3.17
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.17
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-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641915) is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-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-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CC(C(F)(F)F)C3)ccc1-2.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is IFNGYUIZVZZHNW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-14-20(29)9-21(32-13-18-12-30-6-7-31-18)28-5-4-15-8-17(2-3-19(15)22(14)28)27-10-16(11-27)23(24,25)26/h2-3,8-9,16,18H,4-7,10-13H2,1H3/t18-/m0/s1.
What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one?
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 450.46 g/mol, XLogP of 3.17, 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-[3-(trifluoromethyl)azetidin-1-yl]-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122641915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).