7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid

C26H23FN2O4 — CID 167668443

IUPAC7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid
SMILESCCOc1cc(C(=O)N(C)Cc2ccc(C(=O)O)c3c2CN=C3)ccc1-c1cccc(F)c1
InChIInChI=1S/C26H23FN2O4/c1-3-33-24-12-17(7-9-20(24)16-5-4-6-19(27)11-16)25(30)29(2)15-18-8-10-21(26(31)32)23-14-28-13-22(18)23/h4-12,14H,3,13,15H2,1-2H3,(H,31,32)
InChIKeySZDCUTXAGXZQDV-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.79
Rot. Bonds7

About 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid

7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid (PubChem CID 167668443) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid
PubChem CID167668443
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid
SMILESCCOc1cc(C(=O)N(C)Cc2ccc(C(=O)O)c3c2CN=C3)ccc1-c1cccc(F)c1
InChIInChI=1S/C26H23FN2O4/c1-3-33-24-12-17(7-9-20(24)16-5-4-6-19(27)11-16)25(30)29(2)15-18-8-10-21(26(31)32)23-14-28-13-22(18)23/h4-12,14H,3,13,15H2,1-2H3,(H,31,32)
InChIKeySZDCUTXAGXZQDV-UHFFFAOYSA-N
XLogP4.79
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
CID 167600153
methyl 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylate
CID 167619828
3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide
CID 174089150
3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide
CID 167681187
3-(fluoromethyl)-4-(3-fluorophenyl)-N-(3H-isoindol-4-ylmethyl)-N-methylbenzamide
CID 167643591
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-(1H-pyrazolo[4,3-b]pyridin-7-ylmethyl)benzamide
CID 165385435
N-[(7-cyano-3H-isoindol-4-yl)methyl]-3-ethoxy-5-fluoro-N-methyl-4-phenylbenzamide
CID 167615864
N-butan-2-yl-3-ethoxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 171106905
3-ethoxy-N-(3H-isoindol-4-ylmethyl)-N-methyl-4-(1,2-thiazol-5-yl)benzamide
CID 167701457
3-ethoxy-4-(3-fluorophenyl)-N-[(6-hydroxy-1H-indazol-7-yl)methyl]-N-methylbenzamide
CID 171106955
N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide
CID 167598176
5-cyclopropyloxy-6-(3-fluoro-5-isocyanophenyl)-N-[(7-fluoro-3H-isoindol-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 167565921

Frequently Asked Questions

What is the IUPAC name of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid?
The IUPAC name of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid (CID 167668443) is 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid is CCOc1cc(C(=O)N(C)Cc2ccc(C(=O)O)c3c2CN=C3)ccc1-c1cccc(F)c1.
What is the InChIKey of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid?
The InChIKey is SZDCUTXAGXZQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-3-33-24-12-17(7-9-20(24)16-5-4-6-19(27)11-16)25(30)29(2)15-18-8-10-21(26(31)32)23-14-28-13-22(18)23/h4-12,14H,3,13,15H2,1-2H3,(H,31,32).
What are the key properties of 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid?
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid has a molecular weight of 446.48 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 167668443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).