(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

C24H20F2N4O3 — CID 53464882

IUPAC(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESC1COCCC1C2=NC(=C3C(=C2)[C@]4(COC(=N4)N)C5=C(O3)C=CC(=C5)C6=C(N=CC=C6)F)F
InChIInChI=1S/C24H20F2N4O3/c25-21-15(2-1-7-28-21)14-3-4-19-16(10-14)24(12-32-23(27)30-24)17-11-18(13-5-8-31-9-6-13)29-22(26)20(17)33-19/h1-4,7,10-11,13H,5-6,8-9,12H2,(H2,27,30)/t24-/m0/s1
InChIKeyGKNHZGHUSLOLRK-DEOSSOPVSA-N
MW450.40 g/mol
LogP2.80
Rot. Bonds2

About (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 53464882) has the molecular formula C24H20F2N4O3 and a molecular weight of 450.40 g/mol. Its IUPAC name is (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

Compound Name(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
PubChem CID53464882
Molecular FormulaC24H20F2N4O3
Molecular Weight450.40 g/mol
Exact Mass450.15
IUPAC Name(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
SMILESC1COCCC1C2=NC(=C3C(=C2)[C@]4(COC(=N4)N)C5=C(O3)C=CC(=C5)C6=C(N=CC=C6)F)F
InChIInChI=1S/C24H20F2N4O3/c25-21-15(2-1-7-28-21)14-3-4-19-16(10-14)24(12-32-23(27)30-24)17-11-18(13-5-8-31-9-6-13)29-22(26)20(17)33-19/h1-4,7,10-11,13H,5-6,8-9,12H2,(H2,27,30)/t24-/m0/s1
InChIKeyGKNHZGHUSLOLRK-DEOSSOPVSA-N
XLogP2.80
TPSA91.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity753

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The IUPAC name of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 53464882) is (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.
What is the SMILES notation for (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The canonical SMILES for (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is C1COCCC1C2=NC(=C3C(=C2)[C@]4(COC(=N4)N)C5=C(O3)C=CC(=C5)C6=C(N=CC=C6)F)F.
What is the InChIKey of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
The InChIKey is GKNHZGHUSLOLRK-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20F2N4O3/c25-21-15(2-1-7-28-21)14-3-4-19-16(10-14)24(12-32-23(27)30-24)17-11-18(13-5-8-31-9-6-13)29-22(26)20(17)33-19/h1-4,7,10-11,13H,5-6,8-9,12H2,(H2,27,30)/t24-/m0/s1.
What are the key properties of (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?
(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 450.40 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 53464882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).