7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one

C23H28ClFN6O2 — CID 164535393

About 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one

7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one (PubChem CID 164535393) has the molecular formula C23H28ClFN6O2 and a molecular weight of 474.97 g/mol. Its IUPAC name is 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one.

Molecular Properties

• Compound Name: 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one
• PubChem CID: 164535393
• Molecular Formula: C23H28ClFN6O2
• Molecular Weight: 474.97 g/mol
• Exact Mass: 474.19
• IUPAC Name: 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one
• SMILES: O=C1CC2(CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(Cl)ncc34)C2)CN1
• InChI: InChI=1S/C23H28ClFN6O2/c24-19-17(25)18-15(11-26-19)20(30-7-1-4-22(13-30)10-16(32)27-12-22)29-21(28-18)33-14-23-5-2-8-31(23)9-3-6-23/h11H,1-10,12-14H2,(H,27,32)
• InChIKey: POOXMWHOUUBJFR-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.97
LogP ≤ 5	2.93
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 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one?

The IUPAC name of 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one (CID 164535393) is 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one.

What is the SMILES notation for 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one?

The canonical SMILES for 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one is O=C1CC2(CCCN(c3nc(OCC45CCCN4CCC5)nc4c(F)c(Cl)ncc34)C2)CN1.

What is the InChIKey of 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one?

The InChIKey is POOXMWHOUUBJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN6O2/c24-19-17(25)18-15(11-26-19)20(30-7-1-4-22(13-30)10-16(32)27-12-22)29-21(28-18)33-14-23-5-2-8-31(23)9-3-6-23/h11H,1-10,12-14H2,(H,27,32).

What are the key properties of 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one?

7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one has a molecular weight of 474.97 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 164535393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).