tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate

C22H27FN4O3 — CID 176681671

IUPACtert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cnc3ccc(F)cn3c2=O)C2(CC=CC2)C1
InChIInChI=1S/C22H27FN4O3/c1-21(2,3)30-20(29)25-10-11-26(22(15-25)8-4-5-9-22)13-16-12-24-18-7-6-17(23)14-27(18)19(16)28/h4-7,12,14H,8-11,13,15H2,1-3H3
InChIKeyJEJZPIJIIZBFJX-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate

tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate (PubChem CID 176681671) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate
PubChem CID176681671
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nametert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cnc3ccc(F)cn3c2=O)C2(CC=CC2)C1
InChIInChI=1S/C22H27FN4O3/c1-21(2,3)30-20(29)25-10-11-26(22(15-25)8-4-5-9-22)13-16-12-24-18-7-6-17(23)14-27(18)19(16)28/h4-7,12,14H,8-11,13,15H2,1-3H3
InChIKeyJEJZPIJIIZBFJX-UHFFFAOYSA-N
XLogP2.98
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate (CID 176681671) is tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cnc3ccc(F)cn3c2=O)C2(CC=CC2)C1.
What is the InChIKey of tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate?
The InChIKey is JEJZPIJIIZBFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-21(2,3)30-20(29)25-10-11-26(22(15-25)8-4-5-9-22)13-16-12-24-18-7-6-17(23)14-27(18)19(16)28/h4-7,12,14H,8-11,13,15H2,1-3H3.
What are the key properties of tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate?
tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]dec-2-ene-9-carboxylate is sourced from PubChem (CID 176681671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).