9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

C21H24F2N2O4 — CID 122641932

IUPAC9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(NC[C@@H]3COCCO3)cc1=O)CCc1cc(OCC(F)F)ccc1-2
InChIInChI=1S/C21H24F2N2O4/c1-13-18(26)9-20(24-10-16-11-27-6-7-28-16)25-5-4-14-8-15(29-12-19(22)23)2-3-17(14)21(13)25/h2-3,8-9,16,19,24H,4-7,10-12H2,1H3/t16-/m1/s1
InChIKeyKFUHBDCMBOZCKP-MRXNPFEDSA-N
MW406.43 g/mol
LogP2.85
Rot. Bonds6

About 9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122641932) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is 9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122641932
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Name9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(NC[C@@H]3COCCO3)cc1=O)CCc1cc(OCC(F)F)ccc1-2
InChIInChI=1S/C21H24F2N2O4/c1-13-18(26)9-20(24-10-16-11-27-6-7-28-16)25-5-4-14-8-15(29-12-19(22)23)2-3-17(14)21(13)25/h2-3,8-9,16,19,24H,4-7,10-12H2,1H3/t16-/m1/s1
InChIKeyKFUHBDCMBOZCKP-MRXNPFEDSA-N
XLogP2.85
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122641932) is 9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(NC[C@@H]3COCCO3)cc1=O)CCc1cc(OCC(F)F)ccc1-2.
What is the InChIKey of 9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is KFUHBDCMBOZCKP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24F2N2O4/c1-13-18(26)9-20(24-10-16-11-27-6-7-28-16)25-5-4-14-8-15(29-12-19(22)23)2-3-17(14)21(13)25/h2-3,8-9,16,19,24H,4-7,10-12H2,1H3/t16-/m1/s1.
What are the key properties of 9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 406.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122641932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).