2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone

C24H27FN4O3 — CID 133080396

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCOCCOc3ccc(F)cc3Cc3cccc(c3)C2)n1
InChIInChI=1S/C24H27FN4O3/c1-17-26-18(2)29(27-17)16-24(30)28-8-9-31-10-11-32-23-7-6-22(25)14-21(23)13-19-4-3-5-20(12-19)15-28/h3-7,12,14H,8-11,13,15-16H2,1-2H3
InChIKeyGZWMTNLTWYBBSX-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.06
Rot. Bonds2

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone (PubChem CID 133080396) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
PubChem CID133080396
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCOCCOc3ccc(F)cc3Cc3cccc(c3)C2)n1
InChIInChI=1S/C24H27FN4O3/c1-17-26-18(2)29(27-17)16-24(30)28-8-9-31-10-11-32-23-7-6-22(25)14-21(23)13-19-4-3-5-20(12-19)15-28/h3-7,12,14H,8-11,13,15-16H2,1-2H3
InChIKeyGZWMTNLTWYBBSX-UHFFFAOYSA-N
XLogP3.06
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45166485
US11071721, Example 77
CID 134563898
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[(2-propan-2-yloxyphenyl)methyl]morpholine
CID 72141684
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[(2-methoxy-5-methylphenyl)methyl]morpholine
CID 72141723
1-{3-[(4-Benzyl-4H-1,2,4-triazol-3-YL)methyl]pyrrolidin-1-YL}-2-(4-fluorophenoxy)ethan-1-one
CID 124041190
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[7-[[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 28391727
5-(1-isopropyl-1H-tetrazol-5-yl)-4-(3-(trifluoromethyl)benzyl)-4,5-dihydrobenzo[f][1,4]oxazepin-3(2H)-one
CID 60157709
5-[4-Fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 10000699
5-[4-Fluoro-3-[2-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2-methyl-1,2,4-triazole-3-carboxamide
CID 10069190
5-[3-[2-[(4-Fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide
CID 69001796
N-[[4-fluoro-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 69086622
N-[[4-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 69086623

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone (CID 133080396) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCOCCOc3ccc(F)cc3Cc3cccc(c3)C2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone?
The InChIKey is GZWMTNLTWYBBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-17-26-18(2)29(27-17)16-24(30)28-8-9-31-10-11-32-23-7-6-22(25)14-21(23)13-19-4-3-5-20(12-19)15-28/h3-7,12,14H,8-11,13,15-16H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone has a molecular weight of 438.50 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone is sourced from PubChem (CID 133080396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).