2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile

C18H8F2N4 — CID 174199124

IUPAC2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile
SMILESN#CC(=C1c2cccnc2-c2ncccc21)c1cncc(F)c1F
InChIInChI=1S/C18H8F2N4/c19-14-9-22-8-13(16(14)20)12(7-21)15-10-3-1-5-23-17(10)18-11(15)4-2-6-24-18/h1-6,8-9H
InChIKeyACZWZAZSDUEBBI-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.61
Rot. Bonds1

About 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile

2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile (PubChem CID 174199124) has the molecular formula C18H8F2N4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile
PubChem CID174199124
Molecular FormulaC18H8F2N4
Molecular Weight318.29 g/mol
Exact Mass318.07
IUPAC Name2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile
SMILESN#CC(=C1c2cccnc2-c2ncccc21)c1cncc(F)c1F
InChIInChI=1S/C18H8F2N4/c19-14-9-22-8-13(16(14)20)12(7-21)15-10-3-1-5-23-17(10)18-11(15)4-2-6-24-18/h1-6,8-9H
InChIKeyACZWZAZSDUEBBI-UHFFFAOYSA-N
XLogP3.61
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile?
The IUPAC name of 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile (CID 174199124) is 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile is N#CC(=C1c2cccnc2-c2ncccc21)c1cncc(F)c1F.
What is the InChIKey of 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile?
The InChIKey is ACZWZAZSDUEBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F2N4/c19-14-9-22-8-13(16(14)20)12(7-21)15-10-3-1-5-23-17(10)18-11(15)4-2-6-24-18/h1-6,8-9H.
What are the key properties of 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile?
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile has a molecular weight of 318.29 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-(4,5-difluoro-3-pyridinyl)acetonitrile is sourced from PubChem (CID 174199124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).