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

C25H21F2N3O4 — CID 45254702

IUPAC(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
InChIInChI=1S/C25H21F2N3O4/c1-24(10-31-11-24)12-32-15-8-18-21(19(26)9-15)34-20-5-4-14(16-3-2-6-29-22(16)27)7-17(20)25(18)13-33-23(28)30-25/h2-9H,10-13H2,1H3,(H2,28,30)/t25-/m0/s1
InChIKeyLGJGOLQXJZLXOK-VWLOTQADSA-N
MW465.46 g/mol
LogP4.14
Rot. Bonds4

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

(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 45254702) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID45254702
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
InChIInChI=1S/C25H21F2N3O4/c1-24(10-31-11-24)12-32-15-8-18-21(19(26)9-15)34-20-5-4-14(16-3-2-6-29-22(16)27)7-17(20)25(18)13-33-23(28)30-25/h2-9H,10-13H2,1H3,(H2,28,30)/t25-/m0/s1
InChIKeyLGJGOLQXJZLXOK-VWLOTQADSA-N
XLogP4.14
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 45254702) is (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1.
What is the InChIKey of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is LGJGOLQXJZLXOK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-24(10-31-11-24)12-32-15-8-18-21(19(26)9-15)34-20-5-4-14(16-3-2-6-29-22(16)27)7-17(20)25(18)13-33-23(28)30-25/h2-9H,10-13H2,1H3,(H2,28,30)/t25-/m0/s1.
What are the key properties of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 465.46 g/mol, XLogP of 4.14, 4 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'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 45254702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).