(5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine

C25H21FN4O3 — CID 58465892

IUPAC(5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine
SMILESNC1=N[C@@]2(COC1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCCOC3)cc12
InChIInChI=1S/C25H21FN4O3/c26-23-18(4-1-7-28-23)15-5-6-21-19(9-15)25(14-32-13-22(27)30-25)20-10-17(11-29-24(20)33-21)16-3-2-8-31-12-16/h1,3-7,9-11H,2,8,12-14H2,(H2,27,30)/t25-/m0/s1
InChIKeyDUOWGCCWZKNWGU-VWLOTQADSA-N
MW444.47 g/mol
LogP3.82
Rot. Bonds2

About (5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine

(5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine (PubChem CID 58465892) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is (5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine.

Molecular Properties

Compound Name(5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine
PubChem CID58465892
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name(5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine
SMILESNC1=N[C@@]2(COC1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCCOC3)cc12
InChIInChI=1S/C25H21FN4O3/c26-23-18(4-1-7-28-23)15-5-6-21-19(9-15)25(14-32-13-22(27)30-25)20-10-17(11-29-24(20)33-21)16-3-2-8-31-12-16/h1,3-7,9-11H,2,8,12-14H2,(H2,27,30)/t25-/m0/s1
InChIKeyDUOWGCCWZKNWGU-VWLOTQADSA-N
XLogP3.82
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine with MolForge

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Related Compounds

5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
CID 67440122
(4S)-7'-(2-fluoro-3-pyridinyl)-3'-pyrimidin-2-ylspiro[5H-1,3-thiazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466117
(5S)-3-(3,6-dihydro-2H-pyran-5-yl)-1-fluoro-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,3'-isoindole]-1'-amine
CID 66728324
(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
2'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466183
3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67241023
spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine
CID 86658382
(4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58465898
7'-(2-fluoro-3-pyridinyl)-3'-(2-methoxy-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466137
(5S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;(5S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;(5R)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine;bis((5S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine);(5S)-7'-(2-fluoro-3-pyridinyl)-3'-[(3R)-3-methylpyrrolidin-1-yl]spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine
CID 157337952
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbut-1-ynyl)-7'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 160706081
(4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 86640739

Frequently Asked Questions

What is the IUPAC name of (5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine?
The IUPAC name of (5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine (CID 58465892) is (5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine.
What is the SMILES notation for (5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine?
The canonical SMILES for (5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine is NC1=N[C@@]2(COC1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCCOC3)cc12.
What is the InChIKey of (5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine?
The InChIKey is DUOWGCCWZKNWGU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21FN4O3/c26-23-18(4-1-7-28-23)15-5-6-21-19(9-15)25(14-32-13-22(27)30-25)20-10-17(11-29-24(20)33-21)16-3-2-8-31-12-16/h1,3-7,9-11H,2,8,12-14H2,(H2,27,30)/t25-/m0/s1.
What are the key properties of (5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine?
(5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine has a molecular weight of 444.47 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine is sourced from PubChem (CID 58465892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).