(1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C23H28FNO6 — CID 74228119

IUPAC(1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(=O)c1ccc(OCC2CN(C(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)CCO2)cc1F
InChIInChI=1S/C23H28FNO6/c1-14(26)17-6-5-15(11-18(17)24)30-13-16-12-25(9-10-29-16)19(27)23-8-7-22(4,20(28)31-23)21(23,2)3/h5-6,11,16H,7-10,12-13H2,1-4H3/t16?,22-,23+/m0/s1
InChIKeyJHFUYPMJVNGBJS-HHBYWCROSA-N
MW433.48 g/mol
LogP2.76
Rot. Bonds5

About (1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

(1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 74228119) has the molecular formula C23H28FNO6 and a molecular weight of 433.48 g/mol. Its IUPAC name is (1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID74228119
Molecular FormulaC23H28FNO6
Molecular Weight433.48 g/mol
Exact Mass433.19
IUPAC Name(1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(=O)c1ccc(OCC2CN(C(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)CCO2)cc1F
InChIInChI=1S/C23H28FNO6/c1-14(26)17-6-5-15(11-18(17)24)30-13-16-12-25(9-10-29-16)19(27)23-8-7-22(4,20(28)31-23)21(23,2)3/h5-6,11,16H,7-10,12-13H2,1-4H3/t16?,22-,23+/m0/s1
InChIKeyJHFUYPMJVNGBJS-HHBYWCROSA-N
XLogP2.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 3869012
1-[2-fluoro-4-[[4-(3-methylfuran-2-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 3518371
(1S,4R)-4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 74229020
4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 3761730
1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(9H-fluoren-9-yl)ethanone
CID 3768585
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 3694705
1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone
CID 3847500
1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-3-(1H-indol-3-yl)prop-2-en-1-one
CID 3861616
1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 3690681
[2-[(3,4-difluorophenoxy)methyl]morpholin-4-yl]-(2,4-difluorophenyl)methanone
CID 71955615
1-[4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone
CID 3842107
1-[2-fluoro-4-[[4-(3-methyl-1H-indene-2-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 3820439

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 74228119) is (1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC(=O)c1ccc(OCC2CN(C(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)CCO2)cc1F.
What is the InChIKey of (1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is JHFUYPMJVNGBJS-HHBYWCROSA-N. The full InChI is InChI=1S/C23H28FNO6/c1-14(26)17-6-5-15(11-18(17)24)30-13-16-12-25(9-10-29-16)19(27)23-8-7-22(4,20(28)31-23)21(23,2)3/h5-6,11,16H,7-10,12-13H2,1-4H3/t16?,22-,23+/m0/s1.
What are the key properties of (1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 433.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholine-4-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 74228119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).