3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone

C18H14F3NO3 — CID 110647121

IUPAC3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCc2cc3c(cc2C1)OCCO3
InChIInChI=1S/C18H14F3NO3/c19-13-2-1-12(16(20)17(13)21)18(23)22-4-3-10-7-14-15(8-11(10)9-22)25-6-5-24-14/h1-2,7-8H,3-6,9H2
InChIKeyBRAAELKALLLLOQ-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.07
Rot. Bonds1

About 3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone

3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone (PubChem CID 110647121) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone
PubChem CID110647121
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCc2cc3c(cc2C1)OCCO3
InChIInChI=1S/C18H14F3NO3/c19-13-2-1-12(16(20)17(13)21)18(23)22-4-3-10-7-14-15(8-11(10)9-22)25-6-5-24-14/h1-2,7-8H,3-6,9H2
InChIKeyBRAAELKALLLLOQ-UHFFFAOYSA-N
XLogP3.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone
CID 110647111
N-(4-chlorophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxamide
CID 110647107
2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 79757453
(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone
CID 110639332
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113073702
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 104929654
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110400062
(1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-(2,3,4-trifluorophenyl)methanone
CID 84582225
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-methylphenyl)methanone
CID 79781770

Frequently Asked Questions

What is the IUPAC name of 3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of 3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone (CID 110647121) is 3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for 3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for 3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CCc2cc3c(cc2C1)OCCO3.
What is the InChIKey of 3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone?
The InChIKey is BRAAELKALLLLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c19-13-2-1-12(16(20)17(13)21)18(23)22-4-3-10-7-14-15(8-11(10)9-22)25-6-5-24-14/h1-2,7-8H,3-6,9H2.
What are the key properties of 3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone?
3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone has a molecular weight of 349.31 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 110647121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).