(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine

C25H22F2N4O3 — CID 58465957

IUPAC(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine
SMILESNC1=N[C@@]2(CCO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CCOCC3)cc12
InChIInChI=1S/C25H22F2N4O3/c26-20-14-16(31-7-10-32-11-8-31)13-19-22(20)34-21-4-3-15(17-2-1-6-29-23(17)27)12-18(21)25(19)5-9-33-24(28)30-25/h1-4,6,12-14H,5,7-11H2,(H2,28,30)/t25-/m0/s1
InChIKeyQGYKPQCDNGIDBU-VWLOTQADSA-N
MW464.47 g/mol
LogP3.95
Rot. Bonds2

About (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine

(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine (PubChem CID 58465957) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine
PubChem CID58465957
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine
SMILESNC1=N[C@@]2(CCO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CCOCC3)cc12
InChIInChI=1S/C25H22F2N4O3/c26-20-14-16(31-7-10-32-11-8-31)13-19-22(20)34-21-4-3-15(17-2-1-6-29-23(17)27)12-18(21)25(19)5-9-33-24(28)30-25/h1-4,6,12-14H,5,7-11H2,(H2,28,30)/t25-/m0/s1
InChIKeyQGYKPQCDNGIDBU-VWLOTQADSA-N
XLogP3.95
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3',5'-difluoro-2'-(2-fluoro-3-pyridinyl)-7'-morpholin-4-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67438609
5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
CID 67440122
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 53390733
(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
(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466230
(4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 86640739
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
3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluoro-6'-(2-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,10'-9H-anthracene]-2-amine
CID 53391070
(4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine
CID 58466216
2'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466183
7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67383033
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

Frequently Asked Questions

What is the IUPAC name of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine (CID 58465957) is (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine is NC1=N[C@@]2(CCO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CCOCC3)cc12.
What is the InChIKey of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine?
The InChIKey is QGYKPQCDNGIDBU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c26-20-14-16(31-7-10-32-11-8-31)13-19-22(20)34-21-4-3-15(17-2-1-6-29-23(17)27)12-18(21)25(19)5-9-33-24(28)30-25/h1-4,6,12-14H,5,7-11H2,(H2,28,30)/t25-/m0/s1.
What are the key properties of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine?
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine has a molecular weight of 464.47 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine is sourced from PubChem (CID 58465957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).