4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide

C24H23FN2O4 — CID 135152379

IUPAC4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1F
InChIInChI=1S/C24H23FN2O4/c1-26-24(29)20-7-6-16(10-21(20)25)14-31-23-15-30-19(11-22(23)28)13-27-9-8-17-4-2-3-5-18(17)12-27/h2-7,10-11,15H,8-9,12-14H2,1H3,(H,26,29)
InChIKeyBJBTYCCBHVBOGH-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.28
Rot. Bonds6

About 4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide

4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide (PubChem CID 135152379) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
PubChem CID135152379
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1F
InChIInChI=1S/C24H23FN2O4/c1-26-24(29)20-7-6-16(10-21(20)25)14-31-23-15-30-19(11-22(23)28)13-27-9-8-17-4-2-3-5-18(17)12-27/h2-7,10-11,15H,8-9,12-14H2,1H3,(H,26,29)
InChIKeyBJBTYCCBHVBOGH-UHFFFAOYSA-N
XLogP3.28
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide with MolForge

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Related Compounds

methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
CID 7292989
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
CID 135151983
5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one
CID 42227041
N-cyclohexyl-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 7292933
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
CID 7292899
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methoxyphenyl)-2-oxoethoxy]pyran-4-one
CID 7292993
5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151953
2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide
CID 51043423
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(2-methylpropylsulfonyl)phenyl]methoxy]pyran-4-one
CID 135151873
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide (CID 135152379) is 4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(COc2coc(CN3CCc4ccccc4C3)cc2=O)cc1F.
What is the InChIKey of 4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide?
The InChIKey is BJBTYCCBHVBOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-26-24(29)20-7-6-16(10-21(20)25)14-31-23-15-30-19(11-22(23)28)13-27-9-8-17-4-2-3-5-18(17)12-27/h2-7,10-11,15H,8-9,12-14H2,1H3,(H,26,29).
What are the key properties of 4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide?
4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide has a molecular weight of 422.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 135152379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).