2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid

C22H25FN2O5 — CID 22145492

IUPAC2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCNC(=O)CCc1ccc(F)cc1CC1C2CCC(O2)C1c1nc(C(=O)O)co1
InChIInChI=1S/C22H25FN2O5/c1-2-24-19(26)8-4-12-3-5-14(23)9-13(12)10-15-17-6-7-18(30-17)20(15)21-25-16(11-29-21)22(27)28/h3,5,9,11,15,17-18,20H,2,4,6-8,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyONDWPZFNJTXDGK-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.08
Rot. Bonds8

About 2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid

2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 22145492) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID22145492
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCNC(=O)CCc1ccc(F)cc1CC1C2CCC(O2)C1c1nc(C(=O)O)co1
InChIInChI=1S/C22H25FN2O5/c1-2-24-19(26)8-4-12-3-5-14(23)9-13(12)10-15-17-6-7-18(30-17)20(15)21-25-16(11-29-21)22(27)28/h3,5,9,11,15,17-18,20H,2,4,6-8,10H2,1H3,(H,24,26)(H,27,28)
InChIKeyONDWPZFNJTXDGK-UHFFFAOYSA-N
XLogP3.08
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[[(2R,3S)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 11973089
2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate
CID 46940294
3-[2-[[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
CID 24847746
3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 10152464
3-[2-[[(1S,2S,3S,4R)-3-[4-(hept-6-ynylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 100914382
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[3-(methanesulfonamido)-3-oxopropyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 10438303
methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
CID 10370015
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 18648588
[3-[(2-butyl-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
CID 59532598
2-[(1R,2S,3R,4S)-3-[[2-(2-carboxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 22843154
2-[2-[[3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 175749539
6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
CID 57209333

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid (CID 22145492) is 2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid is CCNC(=O)CCc1ccc(F)cc1CC1C2CCC(O2)C1c1nc(C(=O)O)co1.
What is the InChIKey of 2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is ONDWPZFNJTXDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-2-24-19(26)8-4-12-3-5-14(23)9-13(12)10-15-17-6-7-18(30-17)20(15)21-25-16(11-29-21)22(27)28/h3,5,9,11,15,17-18,20H,2,4,6-8,10H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid?
2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 416.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 22145492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).