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

C22H24F2N2O4 — CID 122641912

IUPAC9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CC(F)(F)C3)ccc1-2
InChIInChI=1S/C22H24F2N2O4/c1-14-19(27)9-20(30-11-17-10-28-6-7-29-17)26-5-4-15-8-16(2-3-18(15)21(14)26)25-12-22(23,24)13-25/h2-3,8-9,17H,4-7,10-13H2,1H3/t17-/m0/s1
InChIKeyPRMBYLLJIFBSEH-KRWDZBQOSA-N
MW418.44 g/mol
LogP2.63
Rot. Bonds4

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

9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641912) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is 9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122641912
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CC(F)(F)C3)ccc1-2
InChIInChI=1S/C22H24F2N2O4/c1-14-19(27)9-20(30-11-17-10-28-6-7-29-17)26-5-4-15-8-16(2-3-18(15)21(14)26)25-12-22(23,24)13-25/h2-3,8-9,17H,4-7,10-13H2,1H3/t17-/m0/s1
InChIKeyPRMBYLLJIFBSEH-KRWDZBQOSA-N
XLogP2.63
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641912) is 9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(N3CC(F)(F)C3)ccc1-2.
What is the InChIKey of 9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is PRMBYLLJIFBSEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-14-19(27)9-20(30-11-17-10-28-6-7-29-17)26-5-4-15-8-16(2-3-18(15)21(14)26)25-12-22(23,24)13-25/h2-3,8-9,17H,4-7,10-13H2,1H3/t17-/m0/s1.
What are the key properties of 9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 418.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-difluoroazetidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122641912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).