N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione

C23H24F3N3O4 — CID 177352131

IUPACN-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione
SMILESCC(NC(=O)CC1CCOCC1)c1ccc(F)cc1F.O=c1[nH]c(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C15H19F2NO2.C8H5FN2O2/c1-10(13-3-2-12(16)9-14(13)17)18-15(19)8-11-4-6-20-7-5-11;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h2-3,9-11H,4-8H2,1H3,(H,18,19);1-3H,(H2,10,11,12,13)
InChIKeyCURLGCGDYZWNKB-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.31
Rot. Bonds4

About N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione

N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione (PubChem CID 177352131) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione
PubChem CID177352131
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione
SMILESCC(NC(=O)CC1CCOCC1)c1ccc(F)cc1F.O=c1[nH]c(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C15H19F2NO2.C8H5FN2O2/c1-10(13-3-2-12(16)9-14(13)17)18-15(19)8-11-4-6-20-7-5-11;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h2-3,9-11H,4-8H2,1H3,(H,18,19);1-3H,(H2,10,11,12,13)
InChIKeyCURLGCGDYZWNKB-UHFFFAOYSA-N
XLogP3.31
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxabicyclo[2.2.2]octan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione;molecular hydrogen
CID 177351832
2-cyclopentyl-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 78778579
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione
CID 177351786
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 177351610
(2S)-3-cyclobutyl-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177351657
N-(2,4-difluorophenyl)-2-(oxan-4-yl)acetamide
CID 110863603
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetamide
CID 98469126
(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177351739
(2R)-2-cyclohexyl-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 177351823
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(3S)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-b]pyrazin-3-yl]acetamide
CID 177350154
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(3R)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-b]pyrazin-3-yl]acetamide
CID 177350146
2-cyclopentyl-N-[(1R)-1-(2-fluorophenyl)ethyl]acetamide
CID 51968745

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione (CID 177352131) is N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione is CC(NC(=O)CC1CCOCC1)c1ccc(F)cc1F.O=c1[nH]c(=O)c2cc(F)ccc2[nH]1.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione?
The InChIKey is CURLGCGDYZWNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2.C8H5FN2O2/c1-10(13-3-2-12(16)9-14(13)17)18-15(19)8-11-4-6-20-7-5-11;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h2-3,9-11H,4-8H2,1H3,(H,18,19);1-3H,(H2,10,11,12,13).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione?
N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione has a molecular weight of 463.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;6-fluoro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 177352131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).