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

C19H17N5O — CID 151311241

IUPAC4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#Cc1cccc(-c2cccnc2N2CCOC3CN(C#N)CC32)c1
InChIInChI=1S/C19H17N5O/c20-10-14-3-1-4-15(9-14)16-5-2-6-22-19(16)24-7-8-25-18-12-23(13-21)11-17(18)24/h1-6,9,17-18H,7-8,11-12H2
InChIKeyOEMBEBBVERQEKM-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.99
Rot. Bonds2

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

4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (PubChem CID 151311241) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.

Molecular Properties

Compound Name4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
PubChem CID151311241
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#Cc1cccc(-c2cccnc2N2CCOC3CN(C#N)CC32)c1
InChIInChI=1S/C19H17N5O/c20-10-14-3-1-4-15(9-14)16-5-2-6-22-19(16)24-7-8-25-18-12-23(13-21)11-17(18)24/h1-6,9,17-18H,7-8,11-12H2
InChIKeyOEMBEBBVERQEKM-UHFFFAOYSA-N
XLogP1.99
TPSA76.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
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 4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The IUPAC name of 4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (CID 151311241) is 4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.
What is the SMILES notation for 4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The canonical SMILES for 4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is N#Cc1cccc(-c2cccnc2N2CCOC3CN(C#N)CC32)c1.
What is the InChIKey of 4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The InChIKey is OEMBEBBVERQEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c20-10-14-3-1-4-15(9-14)16-5-2-6-22-19(16)24-7-8-25-18-12-23(13-21)11-17(18)24/h1-6,9,17-18H,7-8,11-12H2.
What are the key properties of 4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is sourced from PubChem (CID 151311241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).