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

C18H18N4O — CID 142314568

IUPAC(4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#CN1C[C@@H]2OCCN(c3cccc(-c4ccccc4)n3)[C@@H]2C1
InChIInChI=1S/C18H18N4O/c19-13-21-11-16-17(12-21)23-10-9-22(16)18-8-4-7-15(20-18)14-5-2-1-3-6-14/h1-8,16-17H,9-12H2/t16-,17+/m1/s1
InChIKeyKFIIQNCQDKTTBK-SJORKVTESA-N
MW306.37 g/mol
LogP2.12
Rot. Bonds2

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

(4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (PubChem CID 142314568) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.

Molecular Properties

Compound Name(4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
PubChem CID142314568
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#CN1C[C@@H]2OCCN(c3cccc(-c4ccccc4)n3)[C@@H]2C1
InChIInChI=1S/C18H18N4O/c19-13-21-11-16-17(12-21)23-10-9-22(16)18-8-4-7-15(20-18)14-5-2-1-3-6-14/h1-8,16-17H,9-12H2/t16-,17+/m1/s1
InChIKeyKFIIQNCQDKTTBK-SJORKVTESA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The IUPAC name of (4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (CID 142314568) is (4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.
What is the SMILES notation for (4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The canonical SMILES for (4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is N#CN1C[C@@H]2OCCN(c3cccc(-c4ccccc4)n3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The InChIKey is KFIIQNCQDKTTBK-SJORKVTESA-N. The full InChI is InChI=1S/C18H18N4O/c19-13-21-11-16-17(12-21)23-10-9-22(16)18-8-4-7-15(20-18)14-5-2-1-3-6-14/h1-8,16-17H,9-12H2/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
(4aR,7aS)-4-(6-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 (4aR,7aS)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is sourced from PubChem (CID 142314568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).