2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one

C22H22FN5O — CID 71270305

IUPAC2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one
SMILESCCn1ncnc1C1CNC2=CC(F)(c3ccccc3)C=C3C(=O)NCCC1=C23
InChIInChI=1S/C22H22FN5O/c1-2-28-20(26-13-27-28)17-12-25-18-11-22(23,14-6-4-3-5-7-14)10-16-19(18)15(17)8-9-24-21(16)29/h3-7,10-11,13,17,25H,2,8-9,12H2,1H3,(H,24,29)
InChIKeyPRGZBOQJVPBUNP-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.49
Rot. Bonds3

About 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one

2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one (PubChem CID 71270305) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one.

Molecular Properties

Compound Name2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one
PubChem CID71270305
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one
SMILESCCn1ncnc1C1CNC2=CC(F)(c3ccccc3)C=C3C(=O)NCCC1=C23
InChIInChI=1S/C22H22FN5O/c1-2-28-20(26-13-27-28)17-12-25-18-11-22(23,14-6-4-3-5-7-14)10-16-19(18)15(17)8-9-24-21(16)29/h3-7,10-11,13,17,25H,2,8-9,12H2,1H3,(H,24,29)
InChIKeyPRGZBOQJVPBUNP-UHFFFAOYSA-N
XLogP2.49
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one?
The IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one (CID 71270305) is 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one.
What is the SMILES notation for 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one?
The canonical SMILES for 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one is CCn1ncnc1C1CNC2=CC(F)(c3ccccc3)C=C3C(=O)NCCC1=C23.
What is the InChIKey of 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one?
The InChIKey is PRGZBOQJVPBUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-2-28-20(26-13-27-28)17-12-25-18-11-22(23,14-6-4-3-5-7-14)10-16-19(18)15(17)8-9-24-21(16)29/h3-7,10-11,13,17,25H,2,8-9,12H2,1H3,(H,24,29).
What are the key properties of 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one?
2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one has a molecular weight of 391.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-7-phenyl-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(14),5,8-trien-10-one is sourced from PubChem (CID 71270305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).