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

C21H23FN4O3 — CID 170606392

IUPAC1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide
SMILESCC(C)(C)N1C(=O)C2(CCNC2)Oc2nc(C(=O)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C21H23FN4O3/c1-20(2,3)26-16-9-8-15(17(27)24-14-6-4-13(22)5-7-14)25-18(16)29-21(19(26)28)10-11-23-12-21/h4-9,23H,10-12H2,1-3H3,(H,24,27)
InChIKeyMLKBFMMNWCVDGY-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.73
Rot. Bonds2

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

1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide (PubChem CID 170606392) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide
PubChem CID170606392
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide
SMILESCC(C)(C)N1C(=O)C2(CCNC2)Oc2nc(C(=O)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C21H23FN4O3/c1-20(2,3)26-16-9-8-15(17(27)24-14-6-4-13(22)5-7-14)25-18(16)29-21(19(26)28)10-11-23-12-21/h4-9,23H,10-12H2,1-3H3,(H,24,27)
InChIKeyMLKBFMMNWCVDGY-UHFFFAOYSA-N
XLogP2.73
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
The IUPAC name of 1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide (CID 170606392) is 1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide is CC(C)(C)N1C(=O)C2(CCNC2)Oc2nc(C(=O)Nc3ccc(F)cc3)ccc21.
What is the InChIKey of 1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
The InChIKey is MLKBFMMNWCVDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-20(2,3)26-16-9-8-15(17(27)24-14-6-4-13(22)5-7-14)25-18(16)29-21(19(26)28)10-11-23-12-21/h4-9,23H,10-12H2,1-3H3,(H,24,27).
What are the key properties of 1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(4-fluorophenyl)-2-oxospiro[pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide is sourced from PubChem (CID 170606392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).