benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate

C24H23F2N7O4 — CID 171368726

IUPACbenzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESO=C1NCC(c2cc(N3CC(F)(F)C4(CN(C(=O)OCc5ccccc5)C4)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C24H23F2N7O4/c25-24(26)14-31(11-23(24)12-32(13-23)22(36)37-10-15-4-2-1-3-5-15)18-8-17(30-33-7-6-27-19(18)33)16-9-28-21(35)29-20(16)34/h1-8,16H,9-14H2,(H2,28,29,34,35)
InChIKeyWDFHUOCUONAYCX-UHFFFAOYSA-N
MW511.49 g/mol
LogP1.75
Rot. Bonds4

About benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate

benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 171368726) has the molecular formula C24H23F2N7O4 and a molecular weight of 511.49 g/mol. Its IUPAC name is benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID171368726
Molecular FormulaC24H23F2N7O4
Molecular Weight511.49 g/mol
Exact Mass511.18
IUPAC Namebenzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESO=C1NCC(c2cc(N3CC(F)(F)C4(CN(C(=O)OCc5ccccc5)C4)C3)c3nccn3n2)C(=O)N1
InChIInChI=1S/C24H23F2N7O4/c25-24(26)14-31(11-23(24)12-32(13-23)22(36)37-10-15-4-2-1-3-5-15)18-8-17(30-33-7-6-27-19(18)33)16-9-28-21(35)29-20(16)34/h1-8,16H,9-14H2,(H2,28,29,34,35)
InChIKeyWDFHUOCUONAYCX-UHFFFAOYSA-N
XLogP1.75
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 171368726) is benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate is O=C1NCC(c2cc(N3CC(F)(F)C4(CN(C(=O)OCc5ccccc5)C4)C3)c3nccn3n2)C(=O)N1.
What is the InChIKey of benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is WDFHUOCUONAYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O4/c25-24(26)14-31(11-23(24)12-32(13-23)22(36)37-10-15-4-2-1-3-5-15)18-8-17(30-33-7-6-27-19(18)33)16-9-28-21(35)29-20(16)34/h1-8,16H,9-14H2,(H2,28,29,34,35).
What are the key properties of benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate?
benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 511.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-5,5-difluoro-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171368726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).