N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide

C93H82F4N4O14 — CID 159097392

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide
SMILESCC1(C)Cc2cccc(CN(C(=O)C[18F])c3ccccc3Oc3ccccc3)c2O1.O=C(C[18F])N(Cc1cccc2c1OCC2)c1ccccc1Oc1ccccc1.O=C(C[18F])N(Cc1cccc2c1OCCO2)c1ccccc1Oc1ccccc1.O=C(C[18F])N(Cc1cccc2c1OCO2)c1ccccc1Oc1ccccc1
InChIInChI=1S/C25H24FNO3.C23H20FNO4.C23H20FNO3.C22H18FNO4/c1-25(2)15-18-9-8-10-19(24(18)30-25)17-27(23(28)16-26)21-13-6-7-14-22(21)29-20-11-4-3-5-12-20;24-15-22(26)25(16-17-7-6-12-21-23(17)28-14-13-27-21)19-10-4-5-11-20(19)29-18-8-2-1-3-9-18;24-15-22(26)25(16-18-8-6-7-17-13-14-27-23(17)18)20-11-4-5-12-21(20)28-19-9-2-1-3-10-19;23-13-21(25)24(14-16-7-6-12-20-22(16)27-15-26-20)18-10-4-5-11-19(18)28-17-8-2-1-3-9-17/h3-14H,15-17H2,1-2H3;1-12H,13-16H2;1-12H,13-16H2;1-12H,13-15H2/i26-1;2*24-1;23-1
InChIKeyKCVMNFNFXAAACZ-NGNAYXFLSA-N
MW1551.70 g/mol
LogP20.07
Rot. Bonds24

About N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide

N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide (PubChem CID 159097392) has the molecular formula C93H82F4N4O14 and a molecular weight of 1551.70 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide
PubChem CID159097392
Molecular FormulaC93H82F4N4O14
Molecular Weight1551.70 g/mol
Exact Mass1550.59
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide
SMILESCC1(C)Cc2cccc(CN(C(=O)C[18F])c3ccccc3Oc3ccccc3)c2O1.O=C(C[18F])N(Cc1cccc2c1OCC2)c1ccccc1Oc1ccccc1.O=C(C[18F])N(Cc1cccc2c1OCCO2)c1ccccc1Oc1ccccc1.O=C(C[18F])N(Cc1cccc2c1OCO2)c1ccccc1Oc1ccccc1
InChIInChI=1S/C25H24FNO3.C23H20FNO4.C23H20FNO3.C22H18FNO4/c1-25(2)15-18-9-8-10-19(24(18)30-25)17-27(23(28)16-26)21-13-6-7-14-22(21)29-20-11-4-3-5-12-20;24-15-22(26)25(16-17-7-6-12-21-23(17)28-14-13-27-21)19-10-4-5-11-20(19)29-18-8-2-1-3-9-18;24-15-22(26)25(16-18-8-6-7-17-13-14-27-23(17)18)20-11-4-5-12-21(20)28-19-9-2-1-3-10-19;23-13-21(25)24(14-16-7-6-12-20-22(16)27-15-26-20)18-10-4-5-11-19(18)28-17-8-2-1-3-9-17/h3-14H,15-17H2,1-2H3;1-12H,13-16H2;1-12H,13-16H2;1-12H,13-15H2/i26-1;2*24-1;23-1
InChIKeyKCVMNFNFXAAACZ-NGNAYXFLSA-N
XLogP20.07
TPSA173.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.70
LogP ≤ 520.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide (CID 159097392) is N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide is CC1(C)Cc2cccc(CN(C(=O)C[18F])c3ccccc3Oc3ccccc3)c2O1.O=C(C[18F])N(Cc1cccc2c1OCC2)c1ccccc1Oc1ccccc1.O=C(C[18F])N(Cc1cccc2c1OCCO2)c1ccccc1Oc1ccccc1.O=C(C[18F])N(Cc1cccc2c1OCO2)c1ccccc1Oc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide?
The InChIKey is KCVMNFNFXAAACZ-NGNAYXFLSA-N. The full InChI is InChI=1S/C25H24FNO3.C23H20FNO4.C23H20FNO3.C22H18FNO4/c1-25(2)15-18-9-8-10-19(24(18)30-25)17-27(23(28)16-26)21-13-6-7-14-22(21)29-20-11-4-3-5-12-20;24-15-22(26)25(16-17-7-6-12-21-23(17)28-14-13-27-21)19-10-4-5-11-20(19)29-18-8-2-1-3-9-18;24-15-22(26)25(16-18-8-6-7-17-13-14-27-23(17)18)20-11-4-5-12-21(20)28-19-9-2-1-3-10-19;23-13-21(25)24(14-16-7-6-12-20-22(16)27-15-26-20)18-10-4-5-11-19(18)28-17-8-2-1-3-9-17/h3-14H,15-17H2,1-2H3;1-12H,13-16H2;1-12H,13-16H2;1-12H,13-15H2/i26-1;2*24-1;23-1.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide?
N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide has a molecular weight of 1551.70 g/mol, XLogP of 20.07, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide is sourced from PubChem (CID 159097392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).