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

C26H19FN4O2 — CID 58466243

IUPAC(4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
SMILESCc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1
InChIInChI=1S/C26H19FN4O2/c1-15-4-6-16(7-5-15)18-12-21-24(30-13-18)33-22-9-8-17(19-3-2-10-29-23(19)27)11-20(22)26(21)14-32-25(28)31-26/h2-13H,14H2,1H3,(H2,28,31)/t26-/m0/s1
InChIKeyXDXKCXYAVKKRNF-SANMLTNESA-N
MW438.46 g/mol
LogP4.95
Rot. Bonds2

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

(4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (PubChem CID 58466243) has the molecular formula C26H19FN4O2 and a molecular weight of 438.46 g/mol. Its IUPAC name is (4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.

Molecular Properties

Compound Name(4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
PubChem CID58466243
Molecular FormulaC26H19FN4O2
Molecular Weight438.46 g/mol
Exact Mass438.15
IUPAC Name(4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
SMILESCc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1
InChIInChI=1S/C26H19FN4O2/c1-15-4-6-16(7-5-15)18-12-21-24(30-13-18)33-22-9-8-17(19-3-2-10-29-23(19)27)11-20(22)26(21)14-32-25(28)31-26/h2-13H,14H2,1H3,(H2,28,31)/t26-/m0/s1
InChIKeyXDXKCXYAVKKRNF-SANMLTNESA-N
XLogP4.95
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The IUPAC name of (4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (CID 58466243) is (4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.
What is the SMILES notation for (4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The canonical SMILES for (4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1.
What is the InChIKey of (4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The InChIKey is XDXKCXYAVKKRNF-SANMLTNESA-N. The full InChI is InChI=1S/C26H19FN4O2/c1-15-4-6-16(7-5-15)18-12-21-24(30-13-18)33-22-9-8-17(19-3-2-10-29-23(19)27)11-20(22)26(21)14-32-25(28)31-26/h2-13H,14H2,1H3,(H2,28,31)/t26-/m0/s1.
What are the key properties of (4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
(4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine has a molecular weight of 438.46 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is sourced from PubChem (CID 58466243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).