7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile

C18H13N5O2 — CID 137479919

IUPAC7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#Cc1cccc(-c2cnc3c(c2)NC(=O)C2(CCN(C#N)C2)O3)c1
InChIInChI=1S/C18H13N5O2/c19-8-12-2-1-3-13(6-12)14-7-15-16(21-9-14)25-18(17(24)22-15)4-5-23(10-18)11-20/h1-3,6-7,9H,4-5,10H2,(H,22,24)
InChIKeyIRUHFBNMGVZHQG-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.88
Rot. Bonds1

About 7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile

7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (PubChem CID 137479919) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.

Molecular Properties

Compound Name7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
PubChem CID137479919
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#Cc1cccc(-c2cnc3c(c2)NC(=O)C2(CCN(C#N)C2)O3)c1
InChIInChI=1S/C18H13N5O2/c19-8-12-2-1-3-13(6-12)14-7-15-16(21-9-14)25-18(17(24)22-15)4-5-23(10-18)11-20/h1-3,6-7,9H,4-5,10H2,(H,22,24)
InChIKeyIRUHFBNMGVZHQG-UHFFFAOYSA-N
XLogP1.88
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The IUPAC name of 7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (CID 137479919) is 7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.
What is the SMILES notation for 7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The canonical SMILES for 7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is N#Cc1cccc(-c2cnc3c(c2)NC(=O)C2(CCN(C#N)C2)O3)c1.
What is the InChIKey of 7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The InChIKey is IRUHFBNMGVZHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c19-8-12-2-1-3-13(6-12)14-7-15-16(21-9-14)25-18(17(24)22-15)4-5-23(10-18)11-20/h1-3,6-7,9H,4-5,10H2,(H,22,24).
What are the key properties of 7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile has a molecular weight of 331.34 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is sourced from PubChem (CID 137479919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).