6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one

C28H30F2N2O5 — CID 158161336

IUPAC6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(C(=O)N2CC(OCc3cccc(F)c3F)C2)c(O)c1-c1c(C)cccc1OC
InChIInChI=1S/C28H30F2N2O5/c1-4-5-11-20-23(22-16(2)8-6-12-21(22)36-3)26(33)24(27(34)31-20)28(35)32-13-18(14-32)37-15-17-9-7-10-19(29)25(17)30/h6-10,12,18H,4-5,11,13-15H2,1-3H3,(H2,31,33,34)
InChIKeyFWHQHQXFJSTUHN-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.73
Rot. Bonds9

About 6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one

6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one (PubChem CID 158161336) has the molecular formula C28H30F2N2O5 and a molecular weight of 512.55 g/mol. Its IUPAC name is 6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one
PubChem CID158161336
Molecular FormulaC28H30F2N2O5
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(C(=O)N2CC(OCc3cccc(F)c3F)C2)c(O)c1-c1c(C)cccc1OC
InChIInChI=1S/C28H30F2N2O5/c1-4-5-11-20-23(22-16(2)8-6-12-21(22)36-3)26(33)24(27(34)31-20)28(35)32-13-18(14-32)37-15-17-9-7-10-19(29)25(17)30/h6-10,12,18H,4-5,11,13-15H2,1-3H3,(H2,31,33,34)
InChIKeyFWHQHQXFJSTUHN-UHFFFAOYSA-N
XLogP4.73
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one?
The IUPAC name of 6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one (CID 158161336) is 6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(C(=O)N2CC(OCc3cccc(F)c3F)C2)c(O)c1-c1c(C)cccc1OC.
What is the InChIKey of 6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one?
The InChIKey is FWHQHQXFJSTUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O5/c1-4-5-11-20-23(22-16(2)8-6-12-21(22)36-3)26(33)24(27(34)31-20)28(35)32-13-18(14-32)37-15-17-9-7-10-19(29)25(17)30/h6-10,12,18H,4-5,11,13-15H2,1-3H3,(H2,31,33,34).
What are the key properties of 6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one?
6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one has a molecular weight of 512.55 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[3-[(2,3-difluorophenyl)methoxy]azetidine-1-carbonyl]-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 158161336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).