[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone

C22H20FN7O — CID 24509559

IUPAC[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESCc1nc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN7O/c1-14-24-19(27-30(14)16-10-8-15(23)9-11-16)22(31)29-13-5-12-28(2)20-21(29)26-18-7-4-3-6-17(18)25-20/h3-4,6-11H,5,12-13H2,1-2H3
InChIKeyFBOXVUJUMCFULV-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.14
Rot. Bonds2

About [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone

[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (PubChem CID 24509559) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
PubChem CID24509559
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESCc1nc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN7O/c1-14-24-19(27-30(14)16-10-8-15(23)9-11-16)22(31)29-13-5-12-28(2)20-21(29)26-18-7-4-3-6-17(18)25-20/h3-4,6-11H,5,12-13H2,1-2H3
InChIKeyFBOXVUJUMCFULV-UHFFFAOYSA-N
XLogP3.14
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (CID 24509559) is [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is Cc1nc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)nn1-c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The InChIKey is FBOXVUJUMCFULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-14-24-19(27-30(14)16-10-8-15(23)9-11-16)22(31)29-13-5-12-28(2)20-21(29)26-18-7-4-3-6-17(18)25-20/h3-4,6-11H,5,12-13H2,1-2H3.
What are the key properties of [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone has a molecular weight of 417.45 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is sourced from PubChem (CID 24509559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).