(4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone

C18H16FNO3 — CID 110727582

IUPAC(4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
SMILESCC1Cc2cc3c(cc2CN1C(=O)c1ccc(F)cc1)OCO3
InChIInChI=1S/C18H16FNO3/c1-11-6-13-7-16-17(23-10-22-16)8-14(13)9-20(11)18(21)12-2-4-15(19)5-3-12/h2-5,7-8,11H,6,9-10H2,1H3
InChIKeyWFSVULALATYLBE-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.14
Rot. Bonds1

About (4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone

(4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone (PubChem CID 110727582) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is (4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
PubChem CID110727582
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name(4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
SMILESCC1Cc2cc3c(cc2CN1C(=O)c1ccc(F)cc1)OCO3
InChIInChI=1S/C18H16FNO3/c1-11-6-13-7-16-17(23-10-22-16)8-14(13)9-20(11)18(21)12-2-4-15(19)5-3-12/h2-5,7-8,11H,6,9-10H2,1H3
InChIKeyWFSVULALATYLBE-UHFFFAOYSA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone with MolForge

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Related Compounds

1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110635928
2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
CID 110727603
cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110727575
3,3-dimethyl-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butan-1-one
CID 110727602
2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
CID 110727590
1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980042
[4-(aminomethyl)phenyl]-[(3R)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 141381510
(5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96574586
1,3-benzodioxol-5-yl-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]methanone
CID 110369219
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-fluorophenyl)methanone
CID 133115763
7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
CID 110616137
7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl-[4-(dimethylamino)phenyl]methanone
CID 110661408

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone (CID 110727582) is (4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone is CC1Cc2cc3c(cc2CN1C(=O)c1ccc(F)cc1)OCO3.
What is the InChIKey of (4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
The InChIKey is WFSVULALATYLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-11-6-13-7-16-17(23-10-22-16)8-14(13)9-20(11)18(21)12-2-4-15(19)5-3-12/h2-5,7-8,11H,6,9-10H2,1H3.
What are the key properties of (4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone?
(4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone has a molecular weight of 313.33 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone is sourced from PubChem (CID 110727582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).