(4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C40H34BrF2N7O6 — CID 157342008

IUPAC(4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESC[C@@H]1CN(c2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cnccn4)ccc2O3)C[C@H](C)O1.NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1c(F)cc(O)cc12
InChIInChI=1S/C25H24FN5O3.C15H10BrFN2O3/c1-14-11-31(12-15(2)33-14)17-8-19-23(20(26)9-17)34-22-4-3-16(21-10-28-5-6-29-21)7-18(22)25(19)13-32-24(27)30-25;16-7-1-2-12-9(3-7)15(6-21-14(18)19-15)10-4-8(20)5-11(17)13(10)22-12/h3-10,14-15H,11-13H2,1-2H3,(H2,27,30);1-5,20H,6H2,(H2,18,19)/t14-,15+,25-;15-/m00/s1
InChIKeyBGMUCKZHKPLXDQ-DIYBXTGSSA-N
MW826.65 g/mol
LogP6.58
Rot. Bonds2

About (4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 157342008) has the molecular formula C40H34BrF2N7O6 and a molecular weight of 826.65 g/mol. Its IUPAC name is (4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID157342008
Molecular FormulaC40H34BrF2N7O6
Molecular Weight826.65 g/mol
Exact Mass825.17
IUPAC Name(4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESC[C@@H]1CN(c2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cnccn4)ccc2O3)C[C@H](C)O1.NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1c(F)cc(O)cc12
InChIInChI=1S/C25H24FN5O3.C15H10BrFN2O3/c1-14-11-31(12-15(2)33-14)17-8-19-23(20(26)9-17)34-22-4-3-16(21-10-28-5-6-29-21)7-18(22)25(19)13-32-24(27)30-25;16-7-1-2-12-9(3-7)15(6-21-14(18)19-15)10-4-8(20)5-11(17)13(10)22-12/h3-10,14-15H,11-13H2,1-2H3,(H2,27,30);1-5,20H,6H2,(H2,18,19)/t14-,15+,25-;15-/m00/s1
InChIKeyBGMUCKZHKPLXDQ-DIYBXTGSSA-N
XLogP6.58
TPSA172.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.65
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine with MolForge

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Related Compounds

(4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464817
7'-bromo-3'-chloro-9'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466232
7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;6-chloropyridin-3-ol
CID 160671418
2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol
CID 58466141
5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
CID 67440122
1'-fluoro-3',7'-dipyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67241930
3',5'-difluoro-2'-(2-fluoro-3-pyridinyl)-7'-morpholin-4-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67438609
(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
5-amino-7'-bromo-5'-fluorospiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
CID 67437659
2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane
CID 158686493
7'-(6-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67437158
7'-bromo-2'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67383035

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 157342008) is (4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is C[C@@H]1CN(c2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cnccn4)ccc2O3)C[C@H](C)O1.NC1=N[C@@]2(CO1)c1cc(Br)ccc1Oc1c(F)cc(O)cc12.
What is the InChIKey of (4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is BGMUCKZHKPLXDQ-DIYBXTGSSA-N. The full InChI is InChI=1S/C25H24FN5O3.C15H10BrFN2O3/c1-14-11-31(12-15(2)33-14)17-8-19-23(20(26)9-17)34-22-4-3-16(21-10-28-5-6-29-21)7-18(22)25(19)13-32-24(27)30-25;16-7-1-2-12-9(3-7)15(6-21-14(18)19-15)10-4-8(20)5-11(17)13(10)22-12/h3-10,14-15H,11-13H2,1-2H3,(H2,27,30);1-5,20H,6H2,(H2,18,19)/t14-,15+,25-;15-/m00/s1.
What are the key properties of (4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 826.65 g/mol, XLogP of 6.58, 2 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7'-bromo-4'-fluorospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;(4S)-2'-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4'-fluoro-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 157342008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).