4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane

C22H28ClF2N5O3 — CID 176594350

About 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane

4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane (PubChem CID 176594350) has the molecular formula C22H28ClF2N5O3 and a molecular weight of 483.95 g/mol. Its IUPAC name is 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane.

Molecular Properties

• Compound Name: 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
• PubChem CID: 176594350
• Molecular Formula: C22H28ClF2N5O3
• Molecular Weight: 483.95 g/mol
• Exact Mass: 483.18
• IUPAC Name: 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
• SMILES: CCOc1nc(Cl)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCOCC3)c12
• InChI: InChI=1S/C22H28ClF2N5O3/c1-2-32-20-15-17(16(25)18(23)27-20)26-21(28-19(15)29-6-4-9-31-10-8-29)33-13-22-5-3-7-30(22)12-14(24)11-22/h14H,2-13H2,1H3/t14-,22+/m1/s1
• InChIKey: JYFBETQJNCHECS-PEBXRYMYSA-N
• XLogP: 3.40
• TPSA: 72.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?

The IUPAC name of 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane (CID 176594350) is 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane.

What is the SMILES notation for 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?

The canonical SMILES for 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane is CCOc1nc(Cl)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCOCC3)c12.

What is the InChIKey of 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?

The InChIKey is JYFBETQJNCHECS-PEBXRYMYSA-N. The full InChI is InChI=1S/C22H28ClF2N5O3/c1-2-32-20-15-17(16(25)18(23)27-20)26-21(28-19(15)29-6-4-9-31-10-8-29)33-13-22-5-3-7-30(22)12-14(24)11-22/h14H,2-13H2,1H3/t14-,22+/m1/s1.

What are the key properties of 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane?

4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane has a molecular weight of 483.95 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-chloro-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane is sourced from PubChem (CID 176594350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).