1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione

C27H21FN2O4 — CID 110543392

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCc3ccccc3C2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H21FN2O4/c28-21-8-6-19(7-9-21)24-25(29-12-11-18-3-1-2-4-20(18)15-29)27(32)30(26(24)31)14-17-5-10-22-23(13-17)34-16-33-22/h1-10,13H,11-12,14-16H2
InChIKeyYUSXPBAOBNTOJL-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.89
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110543392) has the molecular formula C27H21FN2O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110543392
Molecular FormulaC27H21FN2O4
Molecular Weight456.47 g/mol
Exact Mass456.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCc3ccccc3C2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H21FN2O4/c28-21-8-6-19(7-9-21)24-25(29-12-11-18-3-1-2-4-20(18)15-29)27(32)30(26(24)31)14-17-5-10-22-23(13-17)34-16-33-22/h1-10,13H,11-12,14-16H2
InChIKeyYUSXPBAOBNTOJL-UHFFFAOYSA-N
XLogP3.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543391
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543387
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110569941
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552575
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572066
1-(1,3-benzodioxol-5-ylmethyl)-3-benzylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543412
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559045
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110546284
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546310
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586086
1-(1,3-benzodioxol-5-ylmethyl)-3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543399
1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541041

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110543392) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione is O=C1C(c2ccc(F)cc2)=C(N2CCc3ccccc3C2)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is YUSXPBAOBNTOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4/c28-21-8-6-19(7-9-21)24-25(29-12-11-18-3-1-2-4-20(18)15-29)27(32)30(26(24)31)14-17-5-10-22-23(13-17)34-16-33-22/h1-10,13H,11-12,14-16H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 456.47 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).