(4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C26H21F2N3O3 — CID 90003022

IUPAC(4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOC(C)(C)C#Cc1cc(F)c2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccc(F)nc3)ccc1O2
InChIInChI=1S/C26H21F2N3O3/c1-25(2,32-3)9-8-15-10-19-23(20(27)11-15)34-21-6-4-16(17-5-7-22(28)30-13-17)12-18(21)26(19)14-33-24(29)31-26/h4-7,10-13H,14H2,1-3H3,(H2,29,31)/t26-/m0/s1
InChIKeyRHZSVAJJPKDIQZ-SANMLTNESA-N
MW461.47 g/mol
LogP4.50
Rot. Bonds2

About (4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 90003022) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is (4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID90003022
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name(4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOC(C)(C)C#Cc1cc(F)c2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccc(F)nc3)ccc1O2
InChIInChI=1S/C26H21F2N3O3/c1-25(2,32-3)9-8-15-10-19-23(20(27)11-15)34-21-6-4-16(17-5-7-22(28)30-13-17)12-18(21)26(19)14-33-24(29)31-26/h4-7,10-13H,14H2,1-3H3,(H2,29,31)/t26-/m0/s1
InChIKeyRHZSVAJJPKDIQZ-SANMLTNESA-N
XLogP4.50
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine with MolForge

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Related Compounds

7'-(6-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67437158
[2-amino-3'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-7'-yl] trifluoromethanesulfonate
CID 87324176
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
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
1'-fluoro-3',7'-dipyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67241930
4-[(4S)-2-amino-2'-[(3-methyloxetan-3-yl)methoxy]-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-yl]-2-methylbut-3-yn-2-ol
CID 58466143
(4S)-3'-(3,3-dimethylbut-1-ynyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 154356863
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
butane;2'-prop-1-ynyl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 143958079
2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243485
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
2'-(3,3-dimethylbut-1-enyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243376

Frequently Asked Questions

What is the IUPAC name of (4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 90003022) is (4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is COC(C)(C)C#Cc1cc(F)c2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccc(F)nc3)ccc1O2.
What is the InChIKey of (4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is RHZSVAJJPKDIQZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H21F2N3O3/c1-25(2,32-3)9-8-15-10-19-23(20(27)11-15)34-21-6-4-16(17-5-7-22(28)30-13-17)12-18(21)26(19)14-33-24(29)31-26/h4-7,10-13H,14H2,1-3H3,(H2,29,31)/t26-/m0/s1.
What are the key properties of (4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 461.47 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4'-fluoro-7'-(6-fluoro-3-pyridinyl)-2'-(3-methoxy-3-methylbut-1-ynyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 90003022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).