N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide

C23H25N3O2 — CID 123603266

IUPACN-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(C2=NCC(=O)c3ccccc32)ccc1N1CCCCCC1
InChIInChI=1S/C23H25N3O2/c1-16(27)25-20-14-17(10-11-21(20)26-12-6-2-3-7-13-26)23-19-9-5-4-8-18(19)22(28)15-24-23/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,25,27)
InChIKeyPTEWNYRJXMSLAC-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.06
Rot. Bonds3

About N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide

N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide (PubChem CID 123603266) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide
PubChem CID123603266
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide
SMILESCC(=O)Nc1cc(C2=NCC(=O)c3ccccc32)ccc1N1CCCCCC1
InChIInChI=1S/C23H25N3O2/c1-16(27)25-20-14-17(10-11-21(20)26-12-6-2-3-7-13-26)23-19-9-5-4-8-18(19)22(28)15-24-23/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,25,27)
InChIKeyPTEWNYRJXMSLAC-UHFFFAOYSA-N
XLogP4.06
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide?
The IUPAC name of N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide (CID 123603266) is N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide?
The canonical SMILES for N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide is CC(=O)Nc1cc(C2=NCC(=O)c3ccccc32)ccc1N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide?
The InChIKey is PTEWNYRJXMSLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16(27)25-20-14-17(10-11-21(20)26-12-6-2-3-7-13-26)23-19-9-5-4-8-18(19)22(28)15-24-23/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,25,27).
What are the key properties of N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide?
N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide has a molecular weight of 375.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide is sourced from PubChem (CID 123603266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).