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

C20H16BrFN2O3 — CID 66613462

IUPAC[2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2nc(COc3ccc(Br)cc3)oc2C1
InChIInChI=1S/C20H16BrFN2O3/c21-14-3-7-16(8-4-14)26-12-19-23-17-9-10-24(11-18(17)27-19)20(25)13-1-5-15(22)6-2-13/h1-8H,9-12H2
InChIKeyTWOZAEDWCRIXTF-UHFFFAOYSA-N
MW431.26 g/mol
LogP4.35
Rot. Bonds4

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

[2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone (PubChem CID 66613462) has the molecular formula C20H16BrFN2O3 and a molecular weight of 431.26 g/mol. Its IUPAC name is [2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone
PubChem CID66613462
Molecular FormulaC20H16BrFN2O3
Molecular Weight431.26 g/mol
Exact Mass430.03
IUPAC Name[2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCc2nc(COc3ccc(Br)cc3)oc2C1
InChIInChI=1S/C20H16BrFN2O3/c21-14-3-7-16(8-4-14)26-12-19-23-17-9-10-24(11-18(17)27-19)20(25)13-1-5-15(22)6-2-13/h1-8H,9-12H2
InChIKeyTWOZAEDWCRIXTF-UHFFFAOYSA-N
XLogP4.35
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone (CID 66613462) is [2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccc(Br)cc3)oc2C1.
What is the InChIKey of [2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is TWOZAEDWCRIXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O3/c21-14-3-7-16(8-4-14)26-12-19-23-17-9-10-24(11-18(17)27-19)20(25)13-1-5-15(22)6-2-13/h1-8H,9-12H2.
What are the key properties of [2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone?
[2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 431.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromophenoxy)methyl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 66613462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).