3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile

C26H23FN4O3 — CID 53390577

IUPAC3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)COc1cc2c(cn1)Oc1ccc(-c3cccc(F)c3)cc1C21COCC(N)=N1
InChIInChI=1S/C26H23FN4O3/c1-25(2,13-28)14-33-24-10-20-22(11-30-24)34-21-7-6-17(16-4-3-5-18(27)8-16)9-19(21)26(20)15-32-12-23(29)31-26/h3-11H,12,14-15H2,1-2H3,(H2,29,31)
InChIKeyFNHDJSMLQONICC-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.55
Rot. Bonds4

About 3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile

3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile (PubChem CID 53390577) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile
PubChem CID53390577
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)COc1cc2c(cn1)Oc1ccc(-c3cccc(F)c3)cc1C21COCC(N)=N1
InChIInChI=1S/C26H23FN4O3/c1-25(2,13-28)14-33-24-10-20-22(11-30-24)34-21-7-6-17(16-4-3-5-18(27)8-16)9-19(21)26(20)15-32-12-23(29)31-26/h3-11H,12,14-15H2,1-2H3,(H2,29,31)
InChIKeyFNHDJSMLQONICC-UHFFFAOYSA-N
XLogP4.55
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile with MolForge

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Related Compounds

7'-bromo-3'-(2,2-dimethylpropoxy)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 67440041
7'-bromo-3'-(difluoromethoxy)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 67438255
3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile
CID 67241717
(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 58465879
(6S)-3'-(2,2-dimethylpropoxy)-7'-(5-fluoro-3-pyridinyl)spiro[2,3-dihydro-1,4-oxazine-6,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67382700
3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile
CID 53464564
5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
CID 67440122
(5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine
CID 162041932
3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67246969
5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
CID 67438769
(4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 157057336
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466307

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile (CID 53390577) is 3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile is CC(C)(C#N)COc1cc2c(cn1)Oc1ccc(-c3cccc(F)c3)cc1C21COCC(N)=N1.
What is the InChIKey of 3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile?
The InChIKey is FNHDJSMLQONICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-25(2,13-28)14-33-24-10-20-22(11-30-24)34-21-7-6-17(16-4-3-5-18(27)8-16)9-19(21)26(20)15-32-12-23(29)31-26/h3-11H,12,14-15H2,1-2H3,(H2,29,31).
What are the key properties of 3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile?
3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile has a molecular weight of 458.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-7'-(3-fluorophenyl)spiro[2,6-dihydro-1,4-oxazine-3,5'-chromeno[2,3-c]pyridine]-3'-yl]oxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 53390577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).