3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C20H17FN2O3 — CID 17402349

IUPAC3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H17FN2O3/c21-16-7-5-14(6-8-16)15-9-11-22(12-10-15)19(24)13-23-17-3-1-2-4-18(17)26-20(23)25/h1-9H,10-13H2
InChIKeyYYQKYUBAVGXZBE-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.05
Rot. Bonds3

About 3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 17402349) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID17402349
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H17FN2O3/c21-16-7-5-14(6-8-16)15-9-11-22(12-10-15)19(24)13-23-17-3-1-2-4-18(17)26-20(23)25/h1-9H,10-13H2
InChIKeyYYQKYUBAVGXZBE-UHFFFAOYSA-N
XLogP3.05
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 17402349) is 3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is YYQKYUBAVGXZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c21-16-7-5-14(6-8-16)15-9-11-22(12-10-15)19(24)13-23-17-3-1-2-4-18(17)26-20(23)25/h1-9H,10-13H2.
What are the key properties of 3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 352.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 17402349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).