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

C39H31BrF2N6O6 — CID 159374464

IUPAC(4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESNC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1cc(F)c(-c3cncnc3)cc12.NC1N[C@]2(CO1)c1cc(Br)ccc1Oc1cc(F)c(O)cc12
InChIInChI=1S/C24H19FN4O3.C15H12BrFN2O3/c25-20-9-22-19(8-17(20)16-10-27-13-28-11-16)24(12-31-23(26)29-24)18-7-15(1-2-21(18)32-22)14-3-5-30-6-4-14;16-7-1-2-12-8(3-7)15(6-21-14(18)19-15)9-4-11(20)10(17)5-13(9)22-12/h1-3,7-11,13H,4-6,12H2,(H2,26,29);1-5,14,19-20H,6,18H2/t24-;14?,15-/m11/s1
InChIKeyLKDCDIZYMKCFLY-CNFXKBKHSA-N
MW797.61 g/mol
LogP6.29
Rot. Bonds2

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

(4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 159374464) has the molecular formula C39H31BrF2N6O6 and a molecular weight of 797.61 g/mol. Its IUPAC name is (4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID159374464
Molecular FormulaC39H31BrF2N6O6
Molecular Weight797.61 g/mol
Exact Mass796.15
IUPAC Name(4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESNC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1cc(F)c(-c3cncnc3)cc12.NC1N[C@]2(CO1)c1cc(Br)ccc1Oc1cc(F)c(O)cc12
InChIInChI=1S/C24H19FN4O3.C15H12BrFN2O3/c25-20-9-22-19(8-17(20)16-10-27-13-28-11-16)24(12-31-23(26)29-24)18-7-15(1-2-21(18)32-22)14-3-5-30-6-4-14;16-7-1-2-12-8(3-7)15(6-21-14(18)19-15)9-4-11(20)10(17)5-13(9)22-12/h1-3,7-11,13H,4-6,12H2,(H2,26,29);1-5,14,19-20H,6,18H2/t24-;14?,15-/m11/s1
InChIKeyLKDCDIZYMKCFLY-CNFXKBKHSA-N
XLogP6.29
TPSA168.59 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.61
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-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
[(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate
CID 86658491
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-5-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 45254701
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
2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol
CID 58466141
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 53464259
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
(4R)-2'-pyridin-3-yl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 59272337
2'-(3,3-dimethylbut-1-enyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243376
7'-bromo-2'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67383035
7'-bromo-3'-chlorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine;6-chloropyridin-3-ol
CID 160671418
4-[(4S)-2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]-2-methylbut-3-yn-2-ol
CID 59272380

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 159374464) is (4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1cc(F)c(-c3cncnc3)cc12.NC1N[C@]2(CO1)c1cc(Br)ccc1Oc1cc(F)c(O)cc12.
What is the InChIKey of (4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is LKDCDIZYMKCFLY-CNFXKBKHSA-N. The full InChI is InChI=1S/C24H19FN4O3.C15H12BrFN2O3/c25-20-9-22-19(8-17(20)16-10-27-13-28-11-16)24(12-31-23(26)29-24)18-7-15(1-2-21(18)32-22)14-3-5-30-6-4-14;16-7-1-2-12-8(3-7)15(6-21-14(18)19-15)9-4-11(20)10(17)5-13(9)22-12/h1-3,7-11,13H,4-6,12H2,(H2,26,29);1-5,14,19-20H,6,18H2/t24-;14?,15-/m11/s1.
What are the key properties of (4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 797.61 g/mol, XLogP of 6.29, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7'-bromo-3'-fluorospiro[1,3-oxazolidine-4,9'-xanthene]-2'-ol;(4R)-7'-(3,6-dihydro-2H-pyran-4-yl)-3'-fluoro-2'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 159374464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).