3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

C22H22F2N2O3 — CID 16677690

IUPAC3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESCOCCOc1cccc(CN2CCc3onc(-c4ccc(F)c(F)c4)c3C2)c1
InChIInChI=1S/C22H22F2N2O3/c1-27-9-10-28-17-4-2-3-15(11-17)13-26-8-7-21-18(14-26)22(25-29-21)16-5-6-19(23)20(24)12-16/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyKCAOUJBOFCVANG-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.20
Rot. Bonds7

About 3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (PubChem CID 16677690) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
PubChem CID16677690
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESCOCCOc1cccc(CN2CCc3onc(-c4ccc(F)c(F)c4)c3C2)c1
InChIInChI=1S/C22H22F2N2O3/c1-27-9-10-28-17-4-2-3-15(11-17)13-26-8-7-21-18(14-26)22(25-29-21)16-5-6-19(23)20(24)12-16/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyKCAOUJBOFCVANG-UHFFFAOYSA-N
XLogP4.20
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The IUPAC name of 3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (CID 16677690) is 3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is COCCOc1cccc(CN2CCc3onc(-c4ccc(F)c(F)c4)c3C2)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The InChIKey is KCAOUJBOFCVANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-27-9-10-28-17-4-2-3-15(11-17)13-26-8-7-21-18(14-26)22(25-29-21)16-5-6-19(23)20(24)12-16/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine has a molecular weight of 400.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-[[3-(2-methoxyethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 16677690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).