7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one

C21H17F2N5O — CID 71270371

IUPAC7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one
SMILESCn1ncnc1C1C2=CCNC(=O)c3cc(F)cc(c32)NC1c1ccc(F)cc1
InChIInChI=1S/C21H17F2N5O/c1-28-20(25-10-26-28)18-14-6-7-24-21(29)15-8-13(23)9-16(17(14)15)27-19(18)11-2-4-12(22)5-3-11/h2-6,8-10,18-19,27H,7H2,1H3,(H,24,29)
InChIKeyUCHVWQIEWYMZQR-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.17
Rot. Bonds2

About 7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one

7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one (PubChem CID 71270371) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is 7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one.

Molecular Properties

Compound Name7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one
PubChem CID71270371
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one
SMILESCn1ncnc1C1C2=CCNC(=O)c3cc(F)cc(c32)NC1c1ccc(F)cc1
InChIInChI=1S/C21H17F2N5O/c1-28-20(25-10-26-28)18-14-6-7-24-21(29)15-8-13(23)9-16(17(14)15)27-19(18)11-2-4-12(22)5-3-11/h2-6,8-10,18-19,27H,7H2,1H3,(H,24,29)
InChIKeyUCHVWQIEWYMZQR-UHFFFAOYSA-N
XLogP3.17
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one?
The IUPAC name of 7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one (CID 71270371) is 7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one.
What is the SMILES notation for 7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one?
The canonical SMILES for 7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one is Cn1ncnc1C1C2=CCNC(=O)c3cc(F)cc(c32)NC1c1ccc(F)cc1.
What is the InChIKey of 7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one?
The InChIKey is UCHVWQIEWYMZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-28-20(25-10-26-28)18-14-6-7-24-21(29)15-8-13(23)9-16(17(14)15)27-19(18)11-2-4-12(22)5-3-11/h2-6,8-10,18-19,27H,7H2,1H3,(H,24,29).
What are the key properties of 7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one?
7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one has a molecular weight of 393.40 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(4-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)-4,11-diazatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14)-tetraen-10-one is sourced from PubChem (CID 71270371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).