[4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate

C25H30FN3O7 — CID 66596618

IUPAC[4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate
SMILESCCCCOc1c(C(=O)N2CCOCC2COC(C)=O)[nH]cc(C(=O)NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C25H30FN3O7/c1-3-4-10-35-23-21(25(33)29-9-11-34-14-19(29)15-36-16(2)30)27-13-20(22(23)31)24(32)28-12-17-5-7-18(26)8-6-17/h5-8,13,19H,3-4,9-12,14-15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyJXFXLOSHJASALG-UHFFFAOYSA-N
MW503.53 g/mol
LogP2.03
Rot. Bonds10

About [4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate

[4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate (PubChem CID 66596618) has the molecular formula C25H30FN3O7 and a molecular weight of 503.53 g/mol. Its IUPAC name is [4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate.

Molecular Properties

Compound Name[4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate
PubChem CID66596618
Molecular FormulaC25H30FN3O7
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name[4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate
SMILESCCCCOc1c(C(=O)N2CCOCC2COC(C)=O)[nH]cc(C(=O)NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C25H30FN3O7/c1-3-4-10-35-23-21(25(33)29-9-11-34-14-19(29)15-36-16(2)30)27-13-20(22(23)31)24(32)28-12-17-5-7-18(26)8-6-17/h5-8,13,19H,3-4,9-12,14-15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyJXFXLOSHJASALG-UHFFFAOYSA-N
XLogP2.03
TPSA127.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate?
The IUPAC name of [4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate (CID 66596618) is [4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate.
What is the SMILES notation for [4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate?
The canonical SMILES for [4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate is CCCCOc1c(C(=O)N2CCOCC2COC(C)=O)[nH]cc(C(=O)NCc2ccc(F)cc2)c1=O.
What is the InChIKey of [4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate?
The InChIKey is JXFXLOSHJASALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O7/c1-3-4-10-35-23-21(25(33)29-9-11-34-14-19(29)15-36-16(2)30)27-13-20(22(23)31)24(32)28-12-17-5-7-18(26)8-6-17/h5-8,13,19H,3-4,9-12,14-15H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of [4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate?
[4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate has a molecular weight of 503.53 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-1H-pyridine-2-carbonyl]morpholin-3-yl]methyl acetate is sourced from PubChem (CID 66596618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).