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

C24H28F2N2O4 — CID 122641970

IUPAC9-(4,4-difluoropiperidin-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(N3CCC(F)(F)CC3)ccc1-2
InChIInChI=1S/C24H28F2N2O4/c1-16-21(29)13-22(32-15-19-14-30-10-11-31-19)28-7-4-17-12-18(2-3-20(17)23(16)28)27-8-5-24(25,26)6-9-27/h2-3,12-13,19H,4-11,14-15H2,1H3/t19-/m0/s1
InChIKeyOLOGTYWRKMTQKI-IBGZPJMESA-N
MW446.49 g/mol
LogP3.41
Rot. Bonds4

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

9-(4,4-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641970) has the molecular formula C24H28F2N2O4 and a molecular weight of 446.49 g/mol. Its IUPAC name is 9-(4,4-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name9-(4,4-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122641970
Molecular FormulaC24H28F2N2O4
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name9-(4,4-difluoropiperidin-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(N3CCC(F)(F)CC3)ccc1-2
InChIInChI=1S/C24H28F2N2O4/c1-16-21(29)13-22(32-15-19-14-30-10-11-31-19)28-7-4-17-12-18(2-3-20(17)23(16)28)27-8-5-24(25,26)6-9-27/h2-3,12-13,19H,4-11,14-15H2,1H3/t19-/m0/s1
InChIKeyOLOGTYWRKMTQKI-IBGZPJMESA-N
XLogP3.41
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 9-(4,4-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641970) is 9-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 9-(4,4-difluoropiperidin-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(N3CCC(F)(F)CC3)ccc1-2.
What is the InChIKey of 9-(4,4-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is OLOGTYWRKMTQKI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F2N2O4/c1-16-21(29)13-22(32-15-19-14-30-10-11-31-19)28-7-4-17-12-18(2-3-20(17)23(16)28)27-8-5-24(25,26)6-9-27/h2-3,12-13,19H,4-11,14-15H2,1H3/t19-/m0/s1.
What are the key properties of 9-(4,4-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
9-(4,4-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 446.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122641970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).