3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene

C22H16F2N2 — CID 24956995

IUPAC3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESFc1ccc(-n2nc(C#Cc3ccccc3)c3c2C2CCC3C2)c(F)c1
InChIInChI=1S/C22H16F2N2/c23-17-9-11-20(18(24)13-17)26-22-16-8-7-15(12-16)21(22)19(25-26)10-6-14-4-2-1-3-5-14/h1-5,9,11,13,15-16H,7-8,12H2
InChIKeyNUVLCFAZXCUBDD-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.91
Rot. Bonds1

About 3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene

3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene (PubChem CID 24956995) has the molecular formula C22H16F2N2 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
PubChem CID24956995
Molecular FormulaC22H16F2N2
Molecular Weight346.38 g/mol
Exact Mass346.13
IUPAC Name3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESFc1ccc(-n2nc(C#Cc3ccccc3)c3c2C2CCC3C2)c(F)c1
InChIInChI=1S/C22H16F2N2/c23-17-9-11-20(18(24)13-17)26-22-16-8-7-15(12-16)21(22)19(25-26)10-6-14-4-2-1-3-5-14/h1-5,9,11,13,15-16H,7-8,12H2
InChIKeyNUVLCFAZXCUBDD-UHFFFAOYSA-N
XLogP4.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The IUPAC name of 3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene (CID 24956995) is 3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene.
What is the SMILES notation for 3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The canonical SMILES for 3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene is Fc1ccc(-n2nc(C#Cc3ccccc3)c3c2C2CCC3C2)c(F)c1.
What is the InChIKey of 3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The InChIKey is NUVLCFAZXCUBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2/c23-17-9-11-20(18(24)13-17)26-22-16-8-7-15(12-16)21(22)19(25-26)10-6-14-4-2-1-3-5-14/h1-5,9,11,13,15-16H,7-8,12H2.
What are the key properties of 3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene has a molecular weight of 346.38 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-5-(2-phenylethynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene is sourced from PubChem (CID 24956995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).