2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide

C25H23F2N3O6 — CID 42846568

IUPAC2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)c1coc(CN2C(=O)COc3ccc(C(=O)COc4ccc(F)cc4F)cc32)n1
InChIInChI=1S/C25H23F2N3O6/c1-3-29(4-2)25(33)18-12-36-23(28-18)11-30-19-9-15(5-7-22(19)35-14-24(30)32)20(31)13-34-21-8-6-16(26)10-17(21)27/h5-10,12H,3-4,11,13-14H2,1-2H3
InChIKeyXUIJVWAYOCIWMO-UHFFFAOYSA-N
MW499.47 g/mol
LogP3.62
Rot. Bonds9

About 2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide

2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide (PubChem CID 42846568) has the molecular formula C25H23F2N3O6 and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
PubChem CID42846568
Molecular FormulaC25H23F2N3O6
Molecular Weight499.47 g/mol
Exact Mass499.16
IUPAC Name2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)c1coc(CN2C(=O)COc3ccc(C(=O)COc4ccc(F)cc4F)cc32)n1
InChIInChI=1S/C25H23F2N3O6/c1-3-29(4-2)25(33)18-12-36-23(28-18)11-30-19-9-15(5-7-22(19)35-14-24(30)32)20(31)13-34-21-8-6-16(26)10-17(21)27/h5-10,12H,3-4,11,13-14H2,1-2H3
InChIKeyXUIJVWAYOCIWMO-UHFFFAOYSA-N
XLogP3.62
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 42846572
6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 42846553
N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46034878
(2R)-N-[2-(diethylamino)ethyl]-2-[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93290582
6-[2-(2,4-difluorophenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 42846792
2-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 42846556
N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42846560
2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N,N-diethylacetamide
CID 42846649
6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 93319465
N-ethyl-N-methyl-2-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 46035469
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 46155152
N-ethyl-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034830

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide (CID 42846568) is 2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide is CCN(CC)C(=O)c1coc(CN2C(=O)COc3ccc(C(=O)COc4ccc(F)cc4F)cc32)n1.
What is the InChIKey of 2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
The InChIKey is XUIJVWAYOCIWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O6/c1-3-29(4-2)25(33)18-12-36-23(28-18)11-30-19-9-15(5-7-22(19)35-14-24(30)32)20(31)13-34-21-8-6-16(26)10-17(21)27/h5-10,12H,3-4,11,13-14H2,1-2H3.
What are the key properties of 2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide has a molecular weight of 499.47 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42846568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).