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

C23H22F3N3O2 — CID 123730087

IUPACN-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C1CN=C(c2ccc(N3CCCCCC3)c(NC(=O)C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C23H22F3N3O2/c24-23(25,26)22(31)28-18-13-15(9-10-19(18)29-11-5-1-2-6-12-29)21-17-8-4-3-7-16(17)20(30)14-27-21/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,28,31)
InChIKeyBCZSULBBUINFGE-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.60
Rot. Bonds3

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

N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 123730087) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID123730087
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC NameN-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C1CN=C(c2ccc(N3CCCCCC3)c(NC(=O)C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C23H22F3N3O2/c24-23(25,26)22(31)28-18-13-15(9-10-19(18)29-11-5-1-2-6-12-29)21-17-8-4-3-7-16(17)20(30)14-27-21/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,28,31)
InChIKeyBCZSULBBUINFGE-UHFFFAOYSA-N
XLogP4.60
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.60
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]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide (CID 123730087) is N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide is O=C1CN=C(c2ccc(N3CCCCCC3)c(NC(=O)C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is BCZSULBBUINFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c24-23(25,26)22(31)28-18-13-15(9-10-19(18)29-11-5-1-2-6-12-29)21-17-8-4-3-7-16(17)20(30)14-27-21/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,28,31).
What are the key properties of N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide?
N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 429.44 g/mol, XLogP of 4.60, 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123730087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).