[4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone

C22H21FN2O3 — CID 122186364

IUPAC[4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone
SMILESCC1(C)c2oc(COc3ccccc3)nc2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3/c1-22(2)20-18(24-19(28-20)14-27-17-6-4-3-5-7-17)12-13-25(22)21(26)15-8-10-16(23)11-9-15/h3-11H,12-14H2,1-2H3
InChIKeyNBEVKDFCWNYVCR-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.33
Rot. Bonds4

About [4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone

[4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone (PubChem CID 122186364) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is [4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone
PubChem CID122186364
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name[4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone
SMILESCC1(C)c2oc(COc3ccccc3)nc2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3/c1-22(2)20-18(24-19(28-20)14-27-17-6-4-3-5-7-17)12-13-25(22)21(26)15-8-10-16(23)11-9-15/h3-11H,12-14H2,1-2H3
InChIKeyNBEVKDFCWNYVCR-UHFFFAOYSA-N
XLogP4.33
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone (CID 122186364) is [4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone is CC1(C)c2oc(COc3ccccc3)nc2CCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of [4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is NBEVKDFCWNYVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-22(2)20-18(24-19(28-20)14-27-17-6-4-3-5-7-17)12-13-25(22)21(26)15-8-10-16(23)11-9-15/h3-11H,12-14H2,1-2H3.
What are the key properties of [4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
[4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 380.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-2-(phenoxymethyl)-6,7-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 122186364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).