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

C26H30FN3O3 — CID 133079076

IUPAC3-(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
SMILESCc1nn(C)cc1CCC(=O)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1
InChIInChI=1S/C26H30FN3O3/c1-19-22(18-29(2)28-19)6-9-26(31)30-10-11-32-12-13-33-25-8-7-24(27)16-23(25)15-20-4-3-5-21(14-20)17-30/h3-5,7-8,14,16,18H,6,9-13,15,17H2,1-2H3
InChIKeyIERYCAAYZZBNCF-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.83
Rot. Bonds3

About 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

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 (PubChem CID 133079076) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID133079076
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name3-(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
SMILESCc1nn(C)cc1CCC(=O)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1
InChIInChI=1S/C26H30FN3O3/c1-19-22(18-29(2)28-19)6-9-26(31)30-10-11-32-12-13-33-25-8-7-24(27)16-23(25)15-20-4-3-5-21(14-20)17-30/h3-5,7-8,14,16,18H,6,9-13,15,17H2,1-2H3
InChIKeyIERYCAAYZZBNCF-UHFFFAOYSA-N
XLogP3.83
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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-(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
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
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-(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
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
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
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
1-[5-[(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-4-pyrazol-1-ylbutan-1-one
CID 155994359
(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone
CID 110068415
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)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 110069095
N-[3-[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]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 133068124

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C)cc1CCC(=O)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1.
What is the InChIKey of 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?
The InChIKey is IERYCAAYZZBNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-19-22(18-29(2)28-19)6-9-26(31)30-10-11-32-12-13-33-25-8-7-24(27)16-23(25)15-20-4-3-5-21(14-20)17-30/h3-5,7-8,14,16,18H,6,9-13,15,17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 451.54 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133079076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).