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

C19H16N6O2 — CID 137479962

IUPAC(3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESCn1ncc2c(-c3cnc4c(c3)NC(=O)[C@@]3(CCN(C#N)C3)O4)cccc21
InChIInChI=1S/C19H16N6O2/c1-24-16-4-2-3-13(14(16)9-22-24)12-7-15-17(21-8-12)27-19(18(26)23-15)5-6-25(10-19)11-20/h2-4,7-9H,5-6,10H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyQJGVWJHPIXHZOH-IBGZPJMESA-N
MW360.38 g/mol
LogP1.89
Rot. Bonds1

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

(3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (PubChem CID 137479962) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is (3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.

Molecular Properties

Compound Name(3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
PubChem CID137479962
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name(3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESCn1ncc2c(-c3cnc4c(c3)NC(=O)[C@@]3(CCN(C#N)C3)O4)cccc21
InChIInChI=1S/C19H16N6O2/c1-24-16-4-2-3-13(14(16)9-22-24)12-7-15-17(21-8-12)27-19(18(26)23-15)5-6-25(10-19)11-20/h2-4,7-9H,5-6,10H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyQJGVWJHPIXHZOH-IBGZPJMESA-N
XLogP1.89
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The IUPAC name of (3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (CID 137479962) is (3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.
What is the SMILES notation for (3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The canonical SMILES for (3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is Cn1ncc2c(-c3cnc4c(c3)NC(=O)[C@@]3(CCN(C#N)C3)O4)cccc21.
What is the InChIKey of (3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The InChIKey is QJGVWJHPIXHZOH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16N6O2/c1-24-16-4-2-3-13(14(16)9-22-24)12-7-15-17(21-8-12)27-19(18(26)23-15)5-6-25(10-19)11-20/h2-4,7-9H,5-6,10H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
(3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile has a molecular weight of 360.38 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(1-methylindazol-4-yl)-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is sourced from PubChem (CID 137479962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).