4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile

C18H18N4O — CID 154944291

IUPAC4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#CN1CC2OCCN(c3ccc(-c4ccccc4)cn3)C2C1
InChIInChI=1S/C18H18N4O/c19-13-21-11-16-17(12-21)23-9-8-22(16)18-7-6-15(10-20-18)14-4-2-1-3-5-14/h1-7,10,16-17H,8-9,11-12H2
InChIKeyGKUCDXCOHJKRQW-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.12
Rot. Bonds2

About 4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile

4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (PubChem CID 154944291) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.

Molecular Properties

Compound Name4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
PubChem CID154944291
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#CN1CC2OCCN(c3ccc(-c4ccccc4)cn3)C2C1
InChIInChI=1S/C18H18N4O/c19-13-21-11-16-17(12-21)23-9-8-22(16)18-7-6-15(10-20-18)14-4-2-1-3-5-14/h1-7,10,16-17H,8-9,11-12H2
InChIKeyGKUCDXCOHJKRQW-UHFFFAOYSA-N
XLogP2.12
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile with MolForge

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Related Compounds

(4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
CID 155523707
4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
CID 151311241
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile
CID 71970391
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
(3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 130345313
[(4aS,7aS)-4-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1,3-oxazol-5-yl)methanone
CID 155877289
4-[6-(4-cyclopropyl-2-methylpiperazin-1-yl)-3-pyridinyl]benzonitrile
CID 174557016
1-[6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-pyridinyl]propan-2-amine
CID 80634441
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile
CID 133420208
2-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]ethanamine
CID 80634674
[(4aS,7aS)-4-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 155877284

Frequently Asked Questions

What is the IUPAC name of 4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The IUPAC name of 4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (CID 154944291) is 4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.
What is the SMILES notation for 4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The canonical SMILES for 4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is N#CN1CC2OCCN(c3ccc(-c4ccccc4)cn3)C2C1.
What is the InChIKey of 4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The InChIKey is GKUCDXCOHJKRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c19-13-21-11-16-17(12-21)23-9-8-22(16)18-7-6-15(10-20-18)14-4-2-1-3-5-14/h1-7,10,16-17H,8-9,11-12H2.
What are the key properties of 4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile has a molecular weight of 306.37 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is sourced from PubChem (CID 154944291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).