5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine

C23H26FN3O3 — CID 92593119

IUPAC5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine
SMILESCCOCc1cc(CN2CCc3onc(Nc4cccc(F)c4)c3C2)ccc1OC
InChIInChI=1S/C23H26FN3O3/c1-3-29-15-17-11-16(7-8-21(17)28-2)13-27-10-9-22-20(14-27)23(26-30-22)25-19-6-4-5-18(24)12-19/h4-8,11-12H,3,9-10,13-15H2,1-2H3,(H,25,26)
InChIKeyTXYUFFLDHWZDGK-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.66
Rot. Bonds8

About 5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine

5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine (PubChem CID 92593119) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine.

Molecular Properties

Compound Name5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine
PubChem CID92593119
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine
SMILESCCOCc1cc(CN2CCc3onc(Nc4cccc(F)c4)c3C2)ccc1OC
InChIInChI=1S/C23H26FN3O3/c1-3-29-15-17-11-16(7-8-21(17)28-2)13-27-10-9-22-20(14-27)23(26-30-22)25-19-6-4-5-18(24)12-19/h4-8,11-12H,3,9-10,13-15H2,1-2H3,(H,25,26)
InChIKeyTXYUFFLDHWZDGK-UHFFFAOYSA-N
XLogP4.66
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The IUPAC name of 5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine (CID 92593119) is 5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine.
What is the SMILES notation for 5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The canonical SMILES for 5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine is CCOCc1cc(CN2CCc3onc(Nc4cccc(F)c4)c3C2)ccc1OC.
What is the InChIKey of 5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine?
The InChIKey is TXYUFFLDHWZDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-3-29-15-17-11-16(7-8-21(17)28-2)13-27-10-9-22-20(14-27)23(26-30-22)25-19-6-4-5-18(24)12-19/h4-8,11-12H,3,9-10,13-15H2,1-2H3,(H,25,26).
What are the key properties of 5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine?
5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine has a molecular weight of 411.48 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine is sourced from PubChem (CID 92593119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).