4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one

C21H23F2N3O3 — CID 170510210

IUPAC4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
SMILESCC(C)(C)c1nc2c(o1)CCN(C(=O)C1CC(=O)N(c3ccc(F)cc3F)C1)C2
InChIInChI=1S/C21H23F2N3O3/c1-21(2,3)20-24-15-11-25(7-6-17(15)29-20)19(28)12-8-18(27)26(10-12)16-5-4-13(22)9-14(16)23/h4-5,9,12H,6-8,10-11H2,1-3H3
InChIKeyJTYGPSQOSGGAHC-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.19
Rot. Bonds2

About 4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one

4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one (PubChem CID 170510210) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
PubChem CID170510210
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
SMILESCC(C)(C)c1nc2c(o1)CCN(C(=O)C1CC(=O)N(c3ccc(F)cc3F)C1)C2
InChIInChI=1S/C21H23F2N3O3/c1-21(2,3)20-24-15-11-25(7-6-17(15)29-20)19(28)12-8-18(27)26(10-12)16-5-4-13(22)9-14(16)23/h4-5,9,12H,6-8,10-11H2,1-3H3
InChIKeyJTYGPSQOSGGAHC-UHFFFAOYSA-N
XLogP3.19
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one (CID 170510210) is 4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one is CC(C)(C)c1nc2c(o1)CCN(C(=O)C1CC(=O)N(c3ccc(F)cc3F)C1)C2.
What is the InChIKey of 4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one?
The InChIKey is JTYGPSQOSGGAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-21(2,3)20-24-15-11-25(7-6-17(15)29-20)19(28)12-8-18(27)26(10-12)16-5-4-13(22)9-14(16)23/h4-5,9,12H,6-8,10-11H2,1-3H3.
What are the key properties of 4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one?
4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one has a molecular weight of 403.43 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 170510210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).