4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol

C20H26ClFN6O3 — CID 171613245

About 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol

4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 171613245) has the molecular formula C20H26ClFN6O3 and a molecular weight of 452.92 g/mol. Its IUPAC name is 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 171613245
• Molecular Formula: C20H26ClFN6O3
• Molecular Weight: 452.92 g/mol
• Exact Mass: 452.17
• IUPAC Name: 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: CC1(O)COCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(Cl)nnc23)C1
• InChI: InChI=1S/C20H26ClFN6O3/c1-19(29)10-27(5-6-30-11-19)17-16-14(7-15(21)25-26-16)23-18(24-17)31-12-20-3-2-4-28(20)9-13(22)8-20/h7,13,29H,2-6,8-12H2,1H3/t13-,19?,20+/m1/s1
• InChIKey: IMKCAIXZTDUMRJ-VPLBFTPRSA-N
• XLogP: 1.62
• TPSA: 96.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.92
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol (CID 171613245) is 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol is CC1(O)COCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(Cl)nnc23)C1.

What is the InChIKey of 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is IMKCAIXZTDUMRJ-VPLBFTPRSA-N. The full InChI is InChI=1S/C20H26ClFN6O3/c1-19(29)10-27(5-6-30-11-19)17-16-14(7-15(21)25-26-16)23-18(24-17)31-12-20-3-2-4-28(20)9-13(22)8-20/h7,13,29H,2-6,8-12H2,1H3/t13-,19?,20+/m1/s1.

What are the key properties of 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 452.92 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[5,4-c]pyridazin-8-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 171613245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).