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

C18H13N5O2 — CID 137479945

IUPAC7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#Cc1ccc(-c2cnc3c(c2)NC(=O)C2(CCN(C#N)C2)O3)cc1
InChIInChI=1S/C18H13N5O2/c19-8-12-1-3-13(4-2-12)14-7-15-16(21-9-14)25-18(17(24)22-15)5-6-23(10-18)11-20/h1-4,7,9H,5-6,10H2,(H,22,24)
InChIKeyAUYFWPWADNCLMC-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.88
Rot. Bonds1

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

7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (PubChem CID 137479945) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.

Molecular Properties

Compound Name7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
PubChem CID137479945
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#Cc1ccc(-c2cnc3c(c2)NC(=O)C2(CCN(C#N)C2)O3)cc1
InChIInChI=1S/C18H13N5O2/c19-8-12-1-3-13(4-2-12)14-7-15-16(21-9-14)25-18(17(24)22-15)5-6-23(10-18)11-20/h1-4,7,9H,5-6,10H2,(H,22,24)
InChIKeyAUYFWPWADNCLMC-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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Related Compounds

US10654853, Example 53
CID 137479920
US10654853, Example 69
CID 137479959
US10654853, Example 74
CID 137479964
US10654853, Example 52
CID 137480015
2-[4-(4-cyanophenyl)phenoxy]-N-(3-pyridyl)acetamide
CID 826941
US10654853, Example 48
CID 137378653
US10654853, Example 51
CID 137479919
US10654853, Example 64
CID 137479938
US10654853, Example 71
CID 137479973
US10654853, Example 54
CID 137479985
US10654853, Example 70
CID 137479999
US10654853, Example 138
CID 137480017

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The IUPAC name of 7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (CID 137479945) is 7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.
What is the SMILES notation for 7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The canonical SMILES for 7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is N#Cc1ccc(-c2cnc3c(c2)NC(=O)C2(CCN(C#N)C2)O3)cc1.
What is the InChIKey of 7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The InChIKey is AUYFWPWADNCLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c19-8-12-1-3-13(4-2-12)14-7-15-16(21-9-14)25-18(17(24)22-15)5-6-23(10-18)11-20/h1-4,7,9H,5-6,10H2,(H,22,24).
What are the key properties of 7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
7-(4-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-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is sourced from PubChem (CID 137479945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).