5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide

C23H28FN3O6 — CID 66596616

IUPAC5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide
SMILESCCCCOc1c(C(=O)N2CCOCC2CO)[nH]cc(C(=O)NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C23H28FN3O6/c1-2-3-9-33-21-19(23(31)27-8-10-32-14-17(27)13-28)25-12-18(20(21)29)22(30)26-11-15-4-6-16(24)7-5-15/h4-7,12,17,28H,2-3,8-11,13-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyKJCDRHNWYWMWAW-UHFFFAOYSA-N
MW461.49 g/mol
LogP1.46
Rot. Bonds9

About 5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide

5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 66596616) has the molecular formula C23H28FN3O6 and a molecular weight of 461.49 g/mol. Its IUPAC name is 5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide
PubChem CID66596616
Molecular FormulaC23H28FN3O6
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide
SMILESCCCCOc1c(C(=O)N2CCOCC2CO)[nH]cc(C(=O)NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C23H28FN3O6/c1-2-3-9-33-21-19(23(31)27-8-10-32-14-17(27)13-28)25-12-18(20(21)29)22(30)26-11-15-4-6-16(24)7-5-15/h4-7,12,17,28H,2-3,8-11,13-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyKJCDRHNWYWMWAW-UHFFFAOYSA-N
XLogP1.46
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide (CID 66596616) is 5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide is CCCCOc1c(C(=O)N2CCOCC2CO)[nH]cc(C(=O)NCc2ccc(F)cc2)c1=O.
What is the InChIKey of 5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is KJCDRHNWYWMWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O6/c1-2-3-9-33-21-19(23(31)27-8-10-32-14-17(27)13-28)25-12-18(20(21)29)22(30)26-11-15-4-6-16(24)7-5-15/h4-7,12,17,28H,2-3,8-11,13-14H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide?
5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-N-[(4-fluorophenyl)methyl]-6-[3-(hydroxymethyl)morpholine-4-carbonyl]-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 66596616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).