3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile

C23H21FN4O — CID 59535242

IUPAC3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile
SMILESCC(=O)N1CCC(Nc2cc(-c3cc(F)cc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H21FN4O/c1-15(29)28-6-3-21(4-7-28)27-23-12-19(10-17-2-5-26-14-22(17)23)18-8-16(13-25)9-20(24)11-18/h2,5,8-12,14,21,27H,3-4,6-7H2,1H3
InChIKeyBWZIBFJCZUJTEE-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.34
Rot. Bonds3

About 3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile

3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile (PubChem CID 59535242) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile
PubChem CID59535242
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile
SMILESCC(=O)N1CCC(Nc2cc(-c3cc(F)cc(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H21FN4O/c1-15(29)28-6-3-21(4-7-28)27-23-12-19(10-17-2-5-26-14-22(17)23)18-8-16(13-25)9-20(24)11-18/h2,5,8-12,14,21,27H,3-4,6-7H2,1H3
InChIKeyBWZIBFJCZUJTEE-UHFFFAOYSA-N
XLogP4.34
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile (CID 59535242) is 3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile is CC(=O)N1CCC(Nc2cc(-c3cc(F)cc(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile?
The InChIKey is BWZIBFJCZUJTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-15(29)28-6-3-21(4-7-28)27-23-12-19(10-17-2-5-26-14-22(17)23)18-8-16(13-25)9-20(24)11-18/h2,5,8-12,14,21,27H,3-4,6-7H2,1H3.
What are the key properties of 3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile?
3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile has a molecular weight of 388.45 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 59535242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).