2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one

C20H18F2N6O — CID 86677096

IUPAC2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
SMILESCn1ncnc1C1C2=NCC(=O)C=C3C2=C(CNN3F)CC1c1ccc(F)cc1
InChIInChI=1S/C20H18F2N6O/c1-27-20(24-10-26-27)18-15(11-2-4-13(21)5-3-11)6-12-8-25-28(22)16-7-14(29)9-23-19(18)17(12)16/h2-5,7,10,15,18,25H,6,8-9H2,1H3
InChIKeyGGFSQKJNCYMRFD-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.13
Rot. Bonds2

About 2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one

2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one (PubChem CID 86677096) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one.

Molecular Properties

Compound Name2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
PubChem CID86677096
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one
SMILESCn1ncnc1C1C2=NCC(=O)C=C3C2=C(CNN3F)CC1c1ccc(F)cc1
InChIInChI=1S/C20H18F2N6O/c1-27-20(24-10-26-27)18-15(11-2-4-13(21)5-3-11)6-12-8-25-28(22)16-7-14(29)9-23-19(18)17(12)16/h2-5,7,10,15,18,25H,6,8-9H2,1H3
InChIKeyGGFSQKJNCYMRFD-UHFFFAOYSA-N
XLogP2.13
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The IUPAC name of 2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one (CID 86677096) is 2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one.
What is the SMILES notation for 2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The canonical SMILES for 2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one is Cn1ncnc1C1C2=NCC(=O)C=C3C2=C(CNN3F)CC1c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
The InChIKey is GGFSQKJNCYMRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-27-20(24-10-26-27)18-15(11-2-4-13(21)5-3-11)6-12-8-25-28(22)16-7-14(29)9-23-19(18)17(12)16/h2-5,7,10,15,18,25H,6,8-9H2,1H3.
What are the key properties of 2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one?
2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one has a molecular weight of 396.40 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-(4-fluorophenyl)-8-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),9-trien-12-one is sourced from PubChem (CID 86677096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).