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

C17H13FN4O2 — CID 137479964

IUPAC(3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#CN1CC[C@@]2(C1)Oc1ncc(-c3ccc(F)cc3)cc1NC2=O
InChIInChI=1S/C17H13FN4O2/c18-13-3-1-11(2-4-13)12-7-14-15(20-8-12)24-17(16(23)21-14)5-6-22(9-17)10-19/h1-4,7-8H,5-6,9H2,(H,21,23)/t17-/m0/s1
InChIKeyHLYCKDSIIMKHFL-KRWDZBQOSA-N
MW324.31 g/mol
LogP2.14
Rot. Bonds1

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

(3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (PubChem CID 137479964) has the molecular formula C17H13FN4O2 and a molecular weight of 324.31 g/mol. Its IUPAC name is (3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.

Molecular Properties

Compound Name(3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
PubChem CID137479964
Molecular FormulaC17H13FN4O2
Molecular Weight324.31 g/mol
Exact Mass324.10
IUPAC Name(3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#CN1CC[C@@]2(C1)Oc1ncc(-c3ccc(F)cc3)cc1NC2=O
InChIInChI=1S/C17H13FN4O2/c18-13-3-1-11(2-4-13)12-7-14-15(20-8-12)24-17(16(23)21-14)5-6-22(9-17)10-19/h1-4,7-8H,5-6,9H2,(H,21,23)/t17-/m0/s1
InChIKeyHLYCKDSIIMKHFL-KRWDZBQOSA-N
XLogP2.14
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-((2R,5R)-2-methyl-5-phenylmorpholino)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one
CID 66996063
US10654853, Example 53
CID 137479920
US10654853, Example 69
CID 137479959
US10654853, Example 52
CID 137480015
US10654853, Example 48
CID 137378653
US10654853, Example 51
CID 137479919
US10654853, Example 64
CID 137479938
US10654853, Example 50
CID 137479945
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 (3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The IUPAC name of (3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (CID 137479964) is (3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.
What is the SMILES notation for (3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The canonical SMILES for (3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is N#CN1CC[C@@]2(C1)Oc1ncc(-c3ccc(F)cc3)cc1NC2=O.
What is the InChIKey of (3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The InChIKey is HLYCKDSIIMKHFL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13FN4O2/c18-13-3-1-11(2-4-13)12-7-14-15(20-8-12)24-17(16(23)21-14)5-6-22(9-17)10-19/h1-4,7-8H,5-6,9H2,(H,21,23)/t17-/m0/s1.
What are the key properties of (3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
(3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile has a molecular weight of 324.31 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(4-fluorophenyl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is sourced from PubChem (CID 137479964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).