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

C24H28F2N2O4 — CID 122641880

IUPAC9-(3,3-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(N3CCCC(F)(F)C3)ccc1-2
InChIInChI=1S/C24H28F2N2O4/c1-16-21(29)12-22(32-14-19-13-30-9-10-31-19)28-8-5-17-11-18(3-4-20(17)23(16)28)27-7-2-6-24(25,26)15-27/h3-4,11-12,19H,2,5-10,13-15H2,1H3/t19-/m0/s1
InChIKeyPRWXVKIIPWVZGT-IBGZPJMESA-N
MW446.49 g/mol
LogP3.41
Rot. Bonds4

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

9-(3,3-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641880) has the molecular formula C24H28F2N2O4 and a molecular weight of 446.49 g/mol. Its IUPAC name is 9-(3,3-difluoropiperidin-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-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122641880
Molecular FormulaC24H28F2N2O4
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name9-(3,3-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(N3CCCC(F)(F)C3)ccc1-2
InChIInChI=1S/C24H28F2N2O4/c1-16-21(29)12-22(32-14-19-13-30-9-10-31-19)28-8-5-17-11-18(3-4-20(17)23(16)28)27-7-2-6-24(25,26)15-27/h3-4,11-12,19H,2,5-10,13-15H2,1H3/t19-/m0/s1
InChIKeyPRWXVKIIPWVZGT-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-(3,3-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-(3,3-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-(3,3-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641880) is 9-(3,3-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-(3,3-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-(3,3-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(N3CCCC(F)(F)C3)ccc1-2.
What is the InChIKey of 9-(3,3-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is PRWXVKIIPWVZGT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F2N2O4/c1-16-21(29)12-22(32-14-19-13-30-9-10-31-19)28-8-5-17-11-18(3-4-20(17)23(16)28)27-7-2-6-24(25,26)15-27/h3-4,11-12,19H,2,5-10,13-15H2,1H3/t19-/m0/s1.
What are the key properties of 9-(3,3-difluoropiperidin-1-yl)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
9-(3,3-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-(3,3-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 122641880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).