2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide

C23H23ClN2O4 — CID 42926767

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C23H23ClN2O4/c1-15(27)26-9-7-17-4-2-3-5-18(17)20(26)14-22(28)25-8-6-16-12-19(24)23-21(13-16)29-10-11-30-23/h2-5,7,9,12-13,20H,6,8,10-11,14H2,1H3,(H,25,28)
InChIKeyRXQXFKKVFKDTTF-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.73
Rot. Bonds5

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide (PubChem CID 42926767) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
PubChem CID42926767
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C23H23ClN2O4/c1-15(27)26-9-7-17-4-2-3-5-18(17)20(26)14-22(28)25-8-6-16-12-19(24)23-21(13-16)29-10-11-30-23/h2-5,7,9,12-13,20H,6,8,10-11,14H2,1H3,(H,25,28)
InChIKeyRXQXFKKVFKDTTF-UHFFFAOYSA-N
XLogP3.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide (CID 42926767) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide?
The InChIKey is RXQXFKKVFKDTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-15(27)26-9-7-17-4-2-3-5-18(17)20(26)14-22(28)25-8-6-16-12-19(24)23-21(13-16)29-10-11-30-23/h2-5,7,9,12-13,20H,6,8,10-11,14H2,1H3,(H,25,28).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide has a molecular weight of 426.90 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide is sourced from PubChem (CID 42926767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).