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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

C24H23F4N3O3 — CID 155994319

IUPAC1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1cc(C(F)(F)F)cn1)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1
InChIInChI=1S/C24H23F4N3O3/c25-21-4-5-22-19(12-21)11-17-2-1-3-18(10-17)14-30(6-7-33-8-9-34-22)23(32)16-31-15-20(13-29-31)24(26,27)28/h1-5,10,12-13,15H,6-9,11,14,16H2
InChIKeyHMHVBRXJVFJODV-UHFFFAOYSA-N
MW477.46 g/mol
LogP4.07
Rot. Bonds2

About 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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone

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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 155994319) has the molecular formula C24H23F4N3O3 and a molecular weight of 477.46 g/mol. Its IUPAC name is 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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID155994319
Molecular FormulaC24H23F4N3O3
Molecular Weight477.46 g/mol
Exact Mass477.17
IUPAC Name1-(5-fluoro-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1cc(C(F)(F)F)cn1)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1
InChIInChI=1S/C24H23F4N3O3/c25-21-4-5-22-19(12-21)11-17-2-1-3-18(10-17)14-30(6-7-33-8-9-34-22)23(32)16-31-15-20(13-29-31)24(26,27)28/h1-5,10,12-13,15H,6-9,11,14,16H2
InChIKeyHMHVBRXJVFJODV-UHFFFAOYSA-N
XLogP4.07
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Related Compounds

2-(dimethylamino)-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 133078387
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)-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 155994331
3-(1,3-dimethylpyrazol-4-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)propan-1-one
CID 133079076
2-(dimethylamino)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068361
1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 133067123
1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 133068191
15-[(3,4-difluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155994854
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[5-[(4-methylpyrazol-1-yl)methyl]furan-2-yl]methanone
CID 110064968
1-(5-ethyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-(3-methylphenyl)ethanone
CID 110069146
3-phenyl-1-(5-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
CID 110065237
3-(4-chlorophenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
CID 110068404
2-(4-methoxyphenyl)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068390

Frequently Asked Questions

What is the IUPAC name of 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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 155994319) is 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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1cc(C(F)(F)F)cn1)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1.
What is the InChIKey of 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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is HMHVBRXJVFJODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O3/c25-21-4-5-22-19(12-21)11-17-2-1-3-18(10-17)14-30(6-7-33-8-9-34-22)23(32)16-31-15-20(13-29-31)24(26,27)28/h1-5,10,12-13,15H,6-9,11,14,16H2.
What are the key properties of 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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone?
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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 477.46 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 155994319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).