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

C22H23FN6O — CID 71276349

IUPAC7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one
SMILESCCCn1ncnc1C1c2n[nH]c(=O)c3c2C(=CC(F)C3)NCC1c1ccccc1
InChIInChI=1S/C22H23FN6O/c1-2-8-29-21(25-12-26-29)19-16(13-6-4-3-5-7-13)11-24-17-10-14(23)9-15-18(17)20(19)27-28-22(15)30/h3-7,10,12,14,16,19,24H,2,8-9,11H2,1H3,(H,28,30)
InChIKeyABXCHIYTJDKMBR-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.53
Rot. Bonds4

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

7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one (PubChem CID 71276349) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one.

Molecular Properties

Compound Name7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one
PubChem CID71276349
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one
SMILESCCCn1ncnc1C1c2n[nH]c(=O)c3c2C(=CC(F)C3)NCC1c1ccccc1
InChIInChI=1S/C22H23FN6O/c1-2-8-29-21(25-12-26-29)19-16(13-6-4-3-5-7-13)11-24-17-10-14(23)9-15-18(17)20(19)27-28-22(15)30/h3-7,10,12,14,16,19,24H,2,8-9,11H2,1H3,(H,28,30)
InChIKeyABXCHIYTJDKMBR-UHFFFAOYSA-N
XLogP2.53
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one?
The IUPAC name of 7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one (CID 71276349) is 7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one.
What is the SMILES notation for 7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one?
The canonical SMILES for 7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one is CCCn1ncnc1C1c2n[nH]c(=O)c3c2C(=CC(F)C3)NCC1c1ccccc1.
What is the InChIKey of 7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one?
The InChIKey is ABXCHIYTJDKMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-2-8-29-21(25-12-26-29)19-16(13-6-4-3-5-7-13)11-24-17-10-14(23)9-15-18(17)20(19)27-28-22(15)30/h3-7,10,12,14,16,19,24H,2,8-9,11H2,1H3,(H,28,30).
What are the key properties of 7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one?
7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one has a molecular weight of 406.47 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-12-phenyl-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one is sourced from PubChem (CID 71276349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).