tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate

C22H23FN4O5 — CID 137378702

IUPACtert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)Oc1nc(C(=O)Nc3ccc(F)cc3)ccc1NC2=O
InChIInChI=1S/C22H23FN4O5/c1-21(2,3)32-20(30)27-11-10-22(12-27)19(29)26-16-9-8-15(25-18(16)31-22)17(28)24-14-6-4-13(23)5-7-14/h4-9H,10-12H2,1-3H3,(H,24,28)(H,26,29)
InChIKeyIWGPZVCMLGSILJ-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 137378702) has the molecular formula C22H23FN4O5 and a molecular weight of 442.45 g/mol. Its IUPAC name is tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID137378702
Molecular FormulaC22H23FN4O5
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Nametert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)Oc1nc(C(=O)Nc3ccc(F)cc3)ccc1NC2=O
InChIInChI=1S/C22H23FN4O5/c1-21(2,3)32-20(30)27-11-10-22(12-27)19(29)26-16-9-8-15(25-18(16)31-22)17(28)24-14-6-4-13(23)5-7-14/h4-9H,10-12H2,1-3H3,(H,24,28)(H,26,29)
InChIKeyIWGPZVCMLGSILJ-UHFFFAOYSA-N
XLogP3.18
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate (CID 137378702) is tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C1)Oc1nc(C(=O)Nc3ccc(F)cc3)ccc1NC2=O.
What is the InChIKey of tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is IWGPZVCMLGSILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5/c1-21(2,3)32-20(30)27-11-10-22(12-27)19(29)26-16-9-8-15(25-18(16)31-22)17(28)24-14-6-4-13(23)5-7-14/h4-9H,10-12H2,1-3H3,(H,24,28)(H,26,29).
What are the key properties of tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate?
tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 442.45 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-fluorophenyl)carbamoyl]-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 137378702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).