(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

C25H21FN4O3 — CID 45254701

About (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

(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 (PubChem CID 45254701) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 45254701
• Molecular Formula: C25H21FN4O3
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.16
• IUPAC Name: (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
• SMILES: Cc1cnc(F)c(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCOCC4)ncc2O3)c1
• InChI: InChI=1S/C25H21FN4O3/c1-14-8-17(23(26)29-11-14)16-2-3-21-18(9-16)25(13-32-24(27)30-25)19-10-20(28-12-22(19)33-21)15-4-6-31-7-5-15/h2-4,8-12H,5-7,13H2,1H3,(H2,27,30)/t25-/m0/s1
• InChIKey: XONWQXLKECCSLM-VWLOTQADSA-N
• XLogP: 4.09
• TPSA: 91.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cnc(F)c(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCOCC4)ncc2O3)c1.

What is the InChIKey of (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?

The InChIKey is XONWQXLKECCSLM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-14-8-17(23(26)29-11-14)16-2-3-21-18(9-16)25(13-32-24(27)30-25)19-10-20(28-12-22(19)33-21)15-4-6-31-7-5-15/h2-4,8-12H,5-7,13H2,1H3,(H2,27,30)/t25-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 444.47 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 45254701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).