3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide

C27H25FN2O3 — CID 174089150

IUPAC3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(CO)c2c1CN=C2)C(=O)c1ccc(-c2cccc(F)c2)c(OC2CC2)c1
InChIInChI=1S/C27H25FN2O3/c1-30(15-19-5-6-20(16-31)25-14-29-13-24(19)25)27(32)18-7-10-23(17-3-2-4-21(28)11-17)26(12-18)33-22-8-9-22/h2-7,10-12,14,22,31H,8-9,13,15-16H2,1H3
InChIKeyRWJGSXPRQCGKQI-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.73
Rot. Bonds7

About 3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide

3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide (PubChem CID 174089150) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide
PubChem CID174089150
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(CO)c2c1CN=C2)C(=O)c1ccc(-c2cccc(F)c2)c(OC2CC2)c1
InChIInChI=1S/C27H25FN2O3/c1-30(15-19-5-6-20(16-31)25-14-29-13-24(19)25)27(32)18-7-10-23(17-3-2-4-21(28)11-17)26(12-18)33-22-8-9-22/h2-7,10-12,14,22,31H,8-9,13,15-16H2,1H3
InChIKeyRWJGSXPRQCGKQI-UHFFFAOYSA-N
XLogP4.73
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-isoindole-4-carboxylic acid
CID 167668443
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
CID 167600153
N-[(4-cyano-1H-pyrrolo[3,4-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-N-methyl-4-phenylbenzamide
CID 167598176
methyl 7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-pyrrolo[3,4-c]pyridine-4-carboxylate
CID 167619828
N-[(4-cyano-1H-indazol-7-yl)methyl]-3-cyclopropyloxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385244
3-cyclobutyloxy-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 165385394
3-cyclopropyloxy-N-[(4-fluoro-5-hydroxy-1H-indazol-7-yl)methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385094
5-cyclopropyloxy-6-(3-fluoro-5-isocyanophenyl)-N-[(7-fluoro-3H-isoindol-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 167565921
3-(fluoromethyl)-4-(3-fluorophenyl)-N-(3H-isoindol-4-ylmethyl)-N-methylbenzamide
CID 167643591
3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide
CID 167681187
5-(3-cyanophenyl)-6-cyclopropyloxy-N-[(7-fluoro-3H-isoindol-4-yl)methyl]-N-methylpyridine-2-carboxamide
CID 167575131
N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-4-(3-fluorophenyl)-N-methyl-3-(oxetan-3-yloxy)benzamide
CID 165385194

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide (CID 174089150) is 3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide is CN(Cc1ccc(CO)c2c1CN=C2)C(=O)c1ccc(-c2cccc(F)c2)c(OC2CC2)c1.
What is the InChIKey of 3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide?
The InChIKey is RWJGSXPRQCGKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-30(15-19-5-6-20(16-31)25-14-29-13-24(19)25)27(32)18-7-10-23(17-3-2-4-21(28)11-17)26(12-18)33-22-8-9-22/h2-7,10-12,14,22,31H,8-9,13,15-16H2,1H3.
What are the key properties of 3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide?
3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide has a molecular weight of 444.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyloxy-4-(3-fluorophenyl)-N-[[7-(hydroxymethyl)-3H-isoindol-4-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 174089150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).