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

C23H26F2N2O4 — CID 155017407

IUPAC9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OCC3COCCO3)cc1=O)CCc1cc(N3CCC(F)(F)C3)ccc1-2
InChIInChI=1S/C23H26F2N2O4/c1-15-20(28)11-21(31-13-18-12-29-8-9-30-18)27-6-4-16-10-17(2-3-19(16)22(15)27)26-7-5-23(24,25)14-26/h2-3,10-11,18H,4-9,12-14H2,1H3
InChIKeyILDPEMNJRUYBPJ-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.02
Rot. Bonds4

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

9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 155017407) has the molecular formula C23H26F2N2O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is 9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID155017407
Molecular FormulaC23H26F2N2O4
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OCC3COCCO3)cc1=O)CCc1cc(N3CCC(F)(F)C3)ccc1-2
InChIInChI=1S/C23H26F2N2O4/c1-15-20(28)11-21(31-13-18-12-29-8-9-30-18)27-6-4-16-10-17(2-3-19(16)22(15)27)26-7-5-23(24,25)14-26/h2-3,10-11,18H,4-9,12-14H2,1H3
InChIKeyILDPEMNJRUYBPJ-UHFFFAOYSA-N
XLogP3.02
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 155017407) is 9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OCC3COCCO3)cc1=O)CCc1cc(N3CCC(F)(F)C3)ccc1-2.
What is the InChIKey of 9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is ILDPEMNJRUYBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O4/c1-15-20(28)11-21(31-13-18-12-29-8-9-30-18)27-6-4-16-10-17(2-3-19(16)22(15)27)26-7-5-23(24,25)14-26/h2-3,10-11,18H,4-9,12-14H2,1H3.
What are the key properties of 9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 432.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 155017407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).