9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one

C23H21F2NO3 — CID 122650356

IUPAC9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCc1c(OCc2ccccc2)cc(=O)n2c1-c1ccc(OCC(F)F)cc1CC2
InChIInChI=1S/C23H21F2NO3/c1-15-20(29-13-16-5-3-2-4-6-16)12-22(27)26-10-9-17-11-18(28-14-21(24)25)7-8-19(17)23(15)26/h2-8,11-12,21H,9-10,13-14H2,1H3
InChIKeyVOQZXXHOWRSESC-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.60
Rot. Bonds6

About 9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one

9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one (PubChem CID 122650356) has the molecular formula C23H21F2NO3 and a molecular weight of 397.42 g/mol. Its IUPAC name is 9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one.

Molecular Properties

Compound Name9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
PubChem CID122650356
Molecular FormulaC23H21F2NO3
Molecular Weight397.42 g/mol
Exact Mass397.15
IUPAC Name9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCc1c(OCc2ccccc2)cc(=O)n2c1-c1ccc(OCC(F)F)cc1CC2
InChIInChI=1S/C23H21F2NO3/c1-15-20(29-13-16-5-3-2-4-6-16)12-22(27)26-10-9-17-11-18(28-14-21(24)25)7-8-19(17)23(15)26/h2-8,11-12,21H,9-10,13-14H2,1H3
InChIKeyVOQZXXHOWRSESC-UHFFFAOYSA-N
XLogP4.60
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
CID 122641879
9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641932
1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizine-2,4-dione
CID 122641936
N-[1-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propan-2-yl]acetamide
CID 57280943
ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate
CID 23525929
4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one
CID 161345212
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
4-methyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 23121671
2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118609950
6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 139435678
1-methyl-6-phenylmethoxy-3,4-dihydronaphthalene-2-carbaldehyde
CID 23121517
2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione
CID 168519278

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one?
The IUPAC name of 9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one (CID 122650356) is 9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one.
What is the SMILES notation for 9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one?
The canonical SMILES for 9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one is Cc1c(OCc2ccccc2)cc(=O)n2c1-c1ccc(OCC(F)F)cc1CC2.
What is the InChIKey of 9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one?
The InChIKey is VOQZXXHOWRSESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3/c1-15-20(29-13-16-5-3-2-4-6-16)12-22(27)26-10-9-17-11-18(28-14-21(24)25)7-8-19(17)23(15)26/h2-8,11-12,21H,9-10,13-14H2,1H3.
What are the key properties of 9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one?
9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one has a molecular weight of 397.42 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoroethoxy)-1-methyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one is sourced from PubChem (CID 122650356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).