4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one

C25H26FN3O4S — CID 131744192

IUPAC4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one
SMILESCOc1cc2c(Oc3ccc(N=C=S)cc3F)cc(=O)[nH]c2cc1OCCCN1CCCCC1
InChIInChI=1S/C25H26FN3O4S/c1-31-23-13-18-20(14-24(23)32-11-5-10-29-8-3-2-4-9-29)28-25(30)15-22(18)33-21-7-6-17(27-16-34)12-19(21)26/h6-7,12-15H,2-5,8-11H2,1H3,(H,28,30)
InChIKeyZNGGEBHATXUBSK-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.46
Rot. Bonds9

About 4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one

4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one (PubChem CID 131744192) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one
PubChem CID131744192
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one
SMILESCOc1cc2c(Oc3ccc(N=C=S)cc3F)cc(=O)[nH]c2cc1OCCCN1CCCCC1
InChIInChI=1S/C25H26FN3O4S/c1-31-23-13-18-20(14-24(23)32-11-5-10-29-8-3-2-4-9-29)28-25(30)15-22(18)33-21-7-6-17(27-16-34)12-19(21)26/h6-7,12-15H,2-5,8-11H2,1H3,(H,28,30)
InChIKeyZNGGEBHATXUBSK-UHFFFAOYSA-N
XLogP5.46
TPSA76.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one?
The IUPAC name of 4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one (CID 131744192) is 4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one.
What is the SMILES notation for 4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one?
The canonical SMILES for 4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one is COc1cc2c(Oc3ccc(N=C=S)cc3F)cc(=O)[nH]c2cc1OCCCN1CCCCC1.
What is the InChIKey of 4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one?
The InChIKey is ZNGGEBHATXUBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-31-23-13-18-20(14-24(23)32-11-5-10-29-8-3-2-4-9-29)28-25(30)15-22(18)33-21-7-6-17(27-16-34)12-19(21)26/h6-7,12-15H,2-5,8-11H2,1H3,(H,28,30).
What are the key properties of 4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one?
4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one has a molecular weight of 483.57 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-isothiocyanatophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-1H-quinolin-2-one is sourced from PubChem (CID 131744192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).