6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C28H27FN4O2 — CID 135875734

IUPAC6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Nc3cccc(F)c3)ccc12
InChIInChI=1S/C28H27FN4O2/c29-20-5-4-6-22(15-20)31-23-11-12-24-25(16-23)26(28(35)32-27(24)34)17-30-21-9-7-19(8-10-21)18-33-13-2-1-3-14-33/h4-12,15-17,31H,1-3,13-14,18H2,(H2,32,34,35)/b30-17+
InChIKeyVCHCUYRPAOHJGL-OCSSWDANSA-N
MW470.55 g/mol
LogP5.85
Rot. Bonds6

About 6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875734) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135875734
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Nc3cccc(F)c3)ccc12
InChIInChI=1S/C28H27FN4O2/c29-20-5-4-6-22(15-20)31-23-11-12-24-25(16-23)26(28(35)32-27(24)34)17-30-21-9-7-19(8-10-21)18-33-13-2-1-3-14-33/h4-12,15-17,31H,1-3,13-14,18H2,(H2,32,34,35)/b30-17+
InChIKeyVCHCUYRPAOHJGL-OCSSWDANSA-N
XLogP5.85
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135875734) is 6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Nc3cccc(F)c3)ccc12.
What is the InChIKey of 6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is VCHCUYRPAOHJGL-OCSSWDANSA-N. The full InChI is InChI=1S/C28H27FN4O2/c29-20-5-4-6-22(15-20)31-23-11-12-24-25(16-23)26(28(35)32-27(24)34)17-30-21-9-7-19(8-10-21)18-33-13-2-1-3-14-33/h4-12,15-17,31H,1-3,13-14,18H2,(H2,32,34,35)/b30-17+.
What are the key properties of 6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 470.55 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).