2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

C22H21FN4O3 — CID 25373269

IUPAC2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCc1nonc1CC(=O)N1CCc2ccc(NC(=O)Cc3ccccc3F)cc2C1
InChIInChI=1S/C22H21FN4O3/c1-14-20(26-30-25-14)12-22(29)27-9-8-15-6-7-18(10-17(15)13-27)24-21(28)11-16-4-2-3-5-19(16)23/h2-7,10H,8-9,11-13H2,1H3,(H,24,28)
InChIKeyMQYMGILDYZICBR-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.83
Rot. Bonds5

About 2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 25373269) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID25373269
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCc1nonc1CC(=O)N1CCc2ccc(NC(=O)Cc3ccccc3F)cc2C1
InChIInChI=1S/C22H21FN4O3/c1-14-20(26-30-25-14)12-22(29)27-9-8-15-6-7-18(10-17(15)13-27)24-21(28)11-16-4-2-3-5-19(16)23/h2-7,10H,8-9,11-13H2,1H3,(H,24,28)
InChIKeyMQYMGILDYZICBR-UHFFFAOYSA-N
XLogP2.83
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of 2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 25373269) is 2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for 2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for 2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is Cc1nonc1CC(=O)N1CCc2ccc(NC(=O)Cc3ccccc3F)cc2C1.
What is the InChIKey of 2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is MQYMGILDYZICBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-14-20(26-30-25-14)12-22(29)27-9-8-15-6-7-18(10-17(15)13-27)24-21(28)11-16-4-2-3-5-19(16)23/h2-7,10H,8-9,11-13H2,1H3,(H,24,28).
What are the key properties of 2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 408.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-N-[2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 25373269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).