1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone

C26H21F2N3O — CID 58164857

IUPAC1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone
SMILESCn1ccnc1-c1ccc2c(c1)-c1ncc(CC(=O)c3c(F)cccc3F)cc1CCC2
InChIInChI=1S/C26H21F2N3O/c1-31-11-10-29-26(31)19-9-8-17-4-2-5-18-12-16(15-30-25(18)20(17)14-19)13-23(32)24-21(27)6-3-7-22(24)28/h3,6-12,14-15H,2,4-5,13H2,1H3
InChIKeyYQBRARFEONGYDE-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.34
Rot. Bonds4

About 1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone

1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone (PubChem CID 58164857) has the molecular formula C26H21F2N3O and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone
PubChem CID58164857
Molecular FormulaC26H21F2N3O
Molecular Weight429.47 g/mol
Exact Mass429.17
IUPAC Name1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone
SMILESCn1ccnc1-c1ccc2c(c1)-c1ncc(CC(=O)c3c(F)cccc3F)cc1CCC2
InChIInChI=1S/C26H21F2N3O/c1-31-11-10-29-26(31)19-9-8-17-4-2-5-18-12-16(15-30-25(18)20(17)14-19)13-23(32)24-21(27)6-3-7-22(24)28/h3,6-12,14-15H,2,4-5,13H2,1H3
InChIKeyYQBRARFEONGYDE-UHFFFAOYSA-N
XLogP5.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone (CID 58164857) is 1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone is Cn1ccnc1-c1ccc2c(c1)-c1ncc(CC(=O)c3c(F)cccc3F)cc1CCC2.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone?
The InChIKey is YQBRARFEONGYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O/c1-31-11-10-29-26(31)19-9-8-17-4-2-5-18-12-16(15-30-25(18)20(17)14-19)13-23(32)24-21(27)6-3-7-22(24)28/h3,6-12,14-15H,2,4-5,13H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone?
1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone has a molecular weight of 429.47 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[14-(1-methylimidazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone is sourced from PubChem (CID 58164857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).