3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile

C25H22FN3O2 — CID 90310818

IUPAC3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)c1
InChIInChI=1S/C25H22FN3O2/c26-23-20(19-12-22-25(29-14-19)28-9-10-30-22)7-8-21(18-5-2-6-18)24(23)31-15-17-4-1-3-16(11-17)13-27/h1,3-4,7-8,11-12,14,18H,2,5-6,9-10,15H2,(H,28,29)
InChIKeyBQYGQRNZTZUBII-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.41
Rot. Bonds5

About 3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile

3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile (PubChem CID 90310818) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile
PubChem CID90310818
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)c1
InChIInChI=1S/C25H22FN3O2/c26-23-20(19-12-22-25(29-14-19)28-9-10-30-22)7-8-21(18-5-2-6-18)24(23)31-15-17-4-1-3-16(11-17)13-27/h1,3-4,7-8,11-12,14,18H,2,5-6,9-10,15H2,(H,28,29)
InChIKeyBQYGQRNZTZUBII-UHFFFAOYSA-N
XLogP5.41
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile (CID 90310818) is 3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile is N#Cc1cccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)c1.
What is the InChIKey of 3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile?
The InChIKey is BQYGQRNZTZUBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c26-23-20(19-12-22-25(29-14-19)28-9-10-30-22)7-8-21(18-5-2-6-18)24(23)31-15-17-4-1-3-16(11-17)13-27/h1,3-4,7-8,11-12,14,18H,2,5-6,9-10,15H2,(H,28,29).
What are the key properties of 3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile?
3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile has a molecular weight of 415.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-cyclobutyl-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-fluorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 90310818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).