(4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine

C26H21FN4O3 — CID 58465898

About (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine

(4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine (PubChem CID 58465898) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine.

Molecular Properties

• Compound Name: (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine
• PubChem CID: 58465898
• Molecular Formula: C26H21FN4O3
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.16
• IUPAC Name: (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine
• SMILES: CC1(C#Cc2cnc3c(c2)[C@]2(CCOC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
• InChI: InChI=1S/C26H21FN4O3/c1-25(14-32-15-25)7-6-16-11-20-23(30-13-16)34-21-5-4-17(18-3-2-9-29-22(18)27)12-19(21)26(20)8-10-33-24(28)31-26/h2-5,9,11-13H,8,10,14-15H2,1H3,(H2,28,31)/t26-/m0/s1
• InChIKey: OEGPNBBGHKLRFY-SANMLTNESA-N
• XLogP: 3.76
• TPSA: 91.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The IUPAC name of (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine (CID 58465898) is (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine.

What is the SMILES notation for (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The canonical SMILES for (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine is CC1(C#Cc2cnc3c(c2)[C@]2(CCOC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1.

What is the InChIKey of (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The InChIKey is OEGPNBBGHKLRFY-SANMLTNESA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-25(14-32-15-25)7-6-16-11-20-23(30-13-16)34-21-5-4-17(18-3-2-9-29-22(18)27)12-19(21)26(20)8-10-33-24(28)31-26/h2-5,9,11-13H,8,10,14-15H2,1H3,(H2,28,31)/t26-/m0/s1.

What are the key properties of (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine?

(4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine has a molecular weight of 456.48 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7'-(2-fluoro-3-pyridinyl)-3'-[2-(3-methyloxetan-3-yl)ethynyl]spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-b]pyridine]-2-amine is sourced from PubChem (CID 58465898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).