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

C22H25FN2O4 — CID 122642030

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CC(F)C3)ccc1-2
InChIInChI=1S/C22H25FN2O4/c1-14-20(26)9-21(29-13-18-12-27-6-7-28-18)25-5-4-15-8-17(24-10-16(23)11-24)2-3-19(15)22(14)25/h2-3,8-9,16,18H,4-7,10-13H2,1H3/t18-/m0/s1
InChIKeyIPLBXTVOCNSZRZ-SFHVURJKSA-N
MW400.45 g/mol
LogP2.33
Rot. Bonds4

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

4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122642030) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122642030
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CC(F)C3)ccc1-2
InChIInChI=1S/C22H25FN2O4/c1-14-20(26)9-21(29-13-18-12-27-6-7-28-18)25-5-4-15-8-17(24-10-16(23)11-24)2-3-19(15)22(14)25/h2-3,8-9,16,18H,4-7,10-13H2,1H3/t18-/m0/s1
InChIKeyIPLBXTVOCNSZRZ-SFHVURJKSA-N
XLogP2.33
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.33
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]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122642030) is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CC(F)C3)ccc1-2.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is IPLBXTVOCNSZRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-14-20(26)9-21(29-13-18-12-27-6-7-28-18)25-5-4-15-8-17(24-10-16(23)11-24)2-3-19(15)22(14)25/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]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 400.45 g/mol, XLogP of 2.33, 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]-9-(3-fluoroazetidin-1-yl)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122642030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).