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

C18H13N5O2 — CID 137479999

IUPAC(3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#Cc1ccc(-c2cnc3c(c2)NC(=O)[C@@]2(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)/t18-/m0/s1
InChIKeyAUYFWPWADNCLMC-SFHVURJKSA-N
MW331.34 g/mol
LogP1.88
Rot. Bonds1

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

(3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (PubChem CID 137479999) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is (3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.

Molecular Properties

Compound Name(3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
PubChem CID137479999
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name(3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#Cc1ccc(-c2cnc3c(c2)NC(=O)[C@@]2(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)/t18-/m0/s1
InChIKeyAUYFWPWADNCLMC-SFHVURJKSA-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 (3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The IUPAC name of (3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (CID 137479999) is (3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.
What is the SMILES notation for (3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The canonical SMILES for (3S)-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)[C@@]2(CCN(C#N)C2)O3)cc1.
What is the InChIKey of (3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The InChIKey is AUYFWPWADNCLMC-SFHVURJKSA-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)/t18-/m0/s1.
What are the key properties of (3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
(3S)-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 (3S)-7-(4-cyanophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is sourced from PubChem (CID 137479999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).