12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one

C21H17F2N5O2 — CID 139502759

IUPAC12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one
SMILESCC1=NCC(=O)N1C1c2n[nH]c(=O)c3c2C(=CC(F)=CC3)NC1c1ccc(F)cc1
InChIInChI=1S/C21H17F2N5O2/c1-10-24-9-16(29)28(10)20-18(11-2-4-12(22)5-3-11)25-15-8-13(23)6-7-14-17(15)19(20)26-27-21(14)30/h2-6,8,18,20,25H,7,9H2,1H3,(H,27,30)
InChIKeyWINBWUCSLBDFNL-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.31
Rot. Bonds2

About 12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one

12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one (PubChem CID 139502759) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one.

Molecular Properties

Compound Name12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one
PubChem CID139502759
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one
SMILESCC1=NCC(=O)N1C1c2n[nH]c(=O)c3c2C(=CC(F)=CC3)NC1c1ccc(F)cc1
InChIInChI=1S/C21H17F2N5O2/c1-10-24-9-16(29)28(10)20-18(11-2-4-12(22)5-3-11)25-15-8-13(23)6-7-14-17(15)19(20)26-27-21(14)30/h2-6,8,18,20,25H,7,9H2,1H3,(H,27,30)
InChIKeyWINBWUCSLBDFNL-UHFFFAOYSA-N
XLogP2.31
TPSA90.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one with MolForge

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Related Compounds

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US20240051956, Example 12
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US20240051956, Example 10
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US20240051956, Example 14
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N-benzyl-1-(3-fluoro-4-oxo-2-propylpyrimido[1,2-b]pyridazin-7-yl)pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one?
The IUPAC name of 12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one (CID 139502759) is 12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one.
What is the SMILES notation for 12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one?
The canonical SMILES for 12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one is CC1=NCC(=O)N1C1c2n[nH]c(=O)c3c2C(=CC(F)=CC3)NC1c1ccc(F)cc1.
What is the InChIKey of 12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one?
The InChIKey is WINBWUCSLBDFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-10-24-9-16(29)28(10)20-18(11-2-4-12(22)5-3-11)25-15-8-13(23)6-7-14-17(15)19(20)26-27-21(14)30/h2-6,8,18,20,25H,7,9H2,1H3,(H,27,30).
What are the key properties of 12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one?
12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one has a molecular weight of 409.40 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-3-(4-fluorophenyl)-4-(2-methyl-5-oxo-4H-imidazol-1-yl)-2,6,7-triazatricyclo[7.4.1.05,14]tetradeca-1(13),5,9(14),11-tetraen-8-one is sourced from PubChem (CID 139502759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).