5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one

C19H22FN3O2 — CID 118793447

IUPAC5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1CCc2ccc(F)cc2C1C
InChIInChI=1S/C19H22FN3O2/c1-11-16(12(2)22-19(25)21-11)6-7-18(24)23-9-8-14-4-5-15(20)10-17(14)13(23)3/h4-5,10,13H,6-9H2,1-3H3,(H,21,22,25)
InChIKeyXOLWTQIZUWWDOC-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.60
Rot. Bonds3

About 5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one

5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (PubChem CID 118793447) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
PubChem CID118793447
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1CCc2ccc(F)cc2C1C
InChIInChI=1S/C19H22FN3O2/c1-11-16(12(2)22-19(25)21-11)6-7-18(24)23-9-8-14-4-5-15(20)10-17(14)13(23)3/h4-5,10,13H,6-9H2,1-3H3,(H,21,22,25)
InChIKeyXOLWTQIZUWWDOC-UHFFFAOYSA-N
XLogP2.60
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one with MolForge

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Related Compounds

(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
CID 118766923
2-(5-amino-3-methylpyrazol-1-yl)-1-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 125155908
1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one
CID 125160342
4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one
CID 75437393
2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86954610
1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 96521690
6-ethyl-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
CID 74247646
5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 99698544
4,6-dimethyl-5-[3-oxo-3-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propyl]-1H-pyrimidin-2-one
CID 99947148
1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 86954623
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
10-[[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 86958060

Frequently Asked Questions

What is the IUPAC name of 5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (CID 118793447) is 5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCc2ccc(F)cc2C1C.
What is the InChIKey of 5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The InChIKey is XOLWTQIZUWWDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-11-16(12(2)22-19(25)21-11)6-7-18(24)23-9-8-14-4-5-15(20)10-17(14)13(23)3/h4-5,10,13H,6-9H2,1-3H3,(H,21,22,25).
What are the key properties of 5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one has a molecular weight of 343.40 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is sourced from PubChem (CID 118793447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).