3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid

C22H21FN2O4 — CID 90307766

IUPAC3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
SMILESO=C(O)CCN1CCc2oc(-c3ccc(OCc4ccccc4F)cc3)nc2C1
InChIInChI=1S/C22H21FN2O4/c23-18-4-2-1-3-16(18)14-28-17-7-5-15(6-8-17)22-24-19-13-25(12-10-21(26)27)11-9-20(19)29-22/h1-8H,9-14H2,(H,26,27)
InChIKeyCNTRCJKOSRLZQM-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.89
Rot. Bonds7

About 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid

3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid (PubChem CID 90307766) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
PubChem CID90307766
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
SMILESO=C(O)CCN1CCc2oc(-c3ccc(OCc4ccccc4F)cc3)nc2C1
InChIInChI=1S/C22H21FN2O4/c23-18-4-2-1-3-16(18)14-28-17-7-5-15(6-8-17)22-24-19-13-25(12-10-21(26)27)11-9-20(19)29-22/h1-8H,9-14H2,(H,26,27)
InChIKeyCNTRCJKOSRLZQM-UHFFFAOYSA-N
XLogP3.89
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
CID 90307846
3-[2-[4-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
CID 130451166
tert-butyl 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]propanoate
CID 66653072
3-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoic acid
CID 126618741
3-[2-[4-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
CID 126618811
3-[2-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
CID 126618661
5-benzyl-2-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 122460970
5-amino-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)pentan-1-one;hydrochloride
CID 171710804
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide
CID 20916620
3-[6-[4-[(4-chlorophenyl)methoxy]phenyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propanoic acid
CID 126618884
(5-fluoro-2-pyridinyl)-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170502779
5-[(2-fluorophenyl)methylsulfonyl]-2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169422441

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid (CID 90307766) is 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid is O=C(O)CCN1CCc2oc(-c3ccc(OCc4ccccc4F)cc3)nc2C1.
What is the InChIKey of 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid?
The InChIKey is CNTRCJKOSRLZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c23-18-4-2-1-3-16(18)14-28-17-7-5-15(6-8-17)22-24-19-13-25(12-10-21(26)27)11-9-20(19)29-22/h1-8H,9-14H2,(H,26,27).
What are the key properties of 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid?
3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid has a molecular weight of 396.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 90307766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).