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

C18H14FN5O3 — CID 137378615

IUPAC1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide
SMILESN#CN1CCC2(C1)Oc1nc(C(=O)Nc3ccc(F)cc3)ccc1NC2=O
InChIInChI=1S/C18H14FN5O3/c19-11-1-3-12(4-2-11)21-15(25)13-5-6-14-16(22-13)27-18(17(26)23-14)7-8-24(9-18)10-20/h1-6H,7-9H2,(H,21,25)(H,23,26)
InChIKeyCJALBJJHSYATKP-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.73
Rot. Bonds2

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

1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide (PubChem CID 137378615) has the molecular formula C18H14FN5O3 and a molecular weight of 367.34 g/mol. Its IUPAC name is 1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide.

Molecular Properties

Compound Name1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide
PubChem CID137378615
Molecular FormulaC18H14FN5O3
Molecular Weight367.34 g/mol
Exact Mass367.11
IUPAC Name1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide
SMILESN#CN1CCC2(C1)Oc1nc(C(=O)Nc3ccc(F)cc3)ccc1NC2=O
InChIInChI=1S/C18H14FN5O3/c19-11-1-3-12(4-2-11)21-15(25)13-5-6-14-16(22-13)27-18(17(26)23-14)7-8-24(9-18)10-20/h1-6H,7-9H2,(H,21,25)(H,23,26)
InChIKeyCJALBJJHSYATKP-UHFFFAOYSA-N
XLogP1.73
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
The IUPAC name of 1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide (CID 137378615) is 1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide.
What is the SMILES notation for 1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
The canonical SMILES for 1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide is N#CN1CCC2(C1)Oc1nc(C(=O)Nc3ccc(F)cc3)ccc1NC2=O.
What is the InChIKey of 1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
The InChIKey is CJALBJJHSYATKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3/c19-11-1-3-12(4-2-11)21-15(25)13-5-6-14-16(22-13)27-18(17(26)23-14)7-8-24(9-18)10-20/h1-6H,7-9H2,(H,21,25)(H,23,26).
What are the key properties of 1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide?
1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide has a molecular weight of 367.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyano-N-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-6-carboxamide is sourced from PubChem (CID 137378615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).