1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C21H23FN4O3 — CID 170506769

IUPAC1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCC(C)(C)c1nc2c(o1)CCN(C(=O)CCc1nc(-c3ccccc3F)no1)C2
InChIInChI=1S/C21H23FN4O3/c1-21(2,3)20-23-15-12-26(11-10-16(15)28-20)18(27)9-8-17-24-19(25-29-17)13-6-4-5-7-14(13)22/h4-7H,8-12H2,1-3H3
InChIKeyRQIWXPWIMFOWBA-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.68
Rot. Bonds4

About 1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 170506769) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID170506769
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCC(C)(C)c1nc2c(o1)CCN(C(=O)CCc1nc(-c3ccccc3F)no1)C2
InChIInChI=1S/C21H23FN4O3/c1-21(2,3)20-23-15-12-26(11-10-16(15)28-20)18(27)9-8-17-24-19(25-29-17)13-6-4-5-7-14(13)22/h4-7H,8-12H2,1-3H3
InChIKeyRQIWXPWIMFOWBA-UHFFFAOYSA-N
XLogP3.68
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one with MolForge

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Related Compounds

3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
CID 70788558
1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-2-(2-methylbenzimidazol-1-yl)ethanone
CID 170505373
4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3-dihydroinden-1-one
CID 169417300
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 135087941
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one
CID 92628833
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 3721998
2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115080371
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 126436182
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-pyrimidin-5-ylmethanone
CID 169411802
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 5130333
(3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599744

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 170506769) is 1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is CC(C)(C)c1nc2c(o1)CCN(C(=O)CCc1nc(-c3ccccc3F)no1)C2.
What is the InChIKey of 1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is RQIWXPWIMFOWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-21(2,3)20-23-15-12-26(11-10-16(15)28-20)18(27)9-8-17-24-19(25-29-17)13-6-4-5-7-14(13)22/h4-7H,8-12H2,1-3H3.
What are the key properties of 1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 398.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 170506769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).