(7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene

C22H19F3N8 — CID 67122155

IUPAC(7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
SMILESCC[C@]12CCCCN1c1nc(-n3ccnc3-c3cc(F)c(F)c(F)c3)ncc1-n1cnnc12
InChIInChI=1S/C22H19F3N8/c1-2-22-5-3-4-7-33(22)19-16(32-12-28-30-20(22)32)11-27-21(29-19)31-8-6-26-18(31)13-9-14(23)17(25)15(24)10-13/h6,8-12H,2-5,7H2,1H3/t22-/m1/s1
InChIKeyFXJFSAAKQCWKCH-JOCHJYFZSA-N
MW452.44 g/mol
LogP3.94
Rot. Bonds3

About (7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene

(7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene (PubChem CID 67122155) has the molecular formula C22H19F3N8 and a molecular weight of 452.44 g/mol. Its IUPAC name is (7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene.

Molecular Properties

Compound Name(7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
PubChem CID67122155
Molecular FormulaC22H19F3N8
Molecular Weight452.44 g/mol
Exact Mass452.17
IUPAC Name(7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
SMILESCC[C@]12CCCCN1c1nc(-n3ccnc3-c3cc(F)c(F)c(F)c3)ncc1-n1cnnc12
InChIInChI=1S/C22H19F3N8/c1-2-22-5-3-4-7-33(22)19-16(32-12-28-30-20(22)32)11-27-21(29-19)31-8-6-26-18(31)13-9-14(23)17(25)15(24)10-13/h6,8-12H,2-5,7H2,1H3/t22-/m1/s1
InChIKeyFXJFSAAKQCWKCH-JOCHJYFZSA-N
XLogP3.94
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene with MolForge

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Related Compounds

(7S)-7-ethyl-14-(2-pyridin-3-ylimidazol-1-yl)-2,4,5,11,13,15-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,12,14-pentaene
CID 67498611
(7R)-7-ethyl-15-[2-(3-fluorophenyl)imidazol-1-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
CID 67499566
(7R)-7-ethyl-9-methyl-15-(2-phenylimidazol-1-yl)-2,4,5,9,12,14,16-heptazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
CID 67499363
1-ethyl-5-methyl-10-(2-phenylimidazol-1-yl)-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene
CID 66979625
(6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine
CID 67122133
(6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
CID 58405346
6a-ethyl-5-methyl-2-(2-pyridin-2-ylimidazol-1-yl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
CID 67260386
6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole
CID 159887290
15-(2-phenylimidazol-1-yl)-7-propan-2-yl-9-oxa-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
CID 123674276
2-[2-(5-chlorothiophen-2-yl)imidazol-1-yl]-6a-ethyl-5-methyl-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
CID 67261042
4-ethyl-7-(2-phenylimidazol-1-yl)-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979936
7,10-diethyl-14-imidazol-1-yl-2,4,5,11,13,15-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,12,14-pentaene
CID 77304061

Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene?
The IUPAC name of (7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene (CID 67122155) is (7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene.
What is the SMILES notation for (7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene?
The canonical SMILES for (7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene is CC[C@]12CCCCN1c1nc(-n3ccnc3-c3cc(F)c(F)c(F)c3)ncc1-n1cnnc12.
What is the InChIKey of (7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene?
The InChIKey is FXJFSAAKQCWKCH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19F3N8/c1-2-22-5-3-4-7-33(22)19-16(32-12-28-30-20(22)32)11-27-21(29-19)31-8-6-26-18(31)13-9-14(23)17(25)15(24)10-13/h6,8-12H,2-5,7H2,1H3/t22-/m1/s1.
What are the key properties of (7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene?
(7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene has a molecular weight of 452.44 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-ethyl-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene is sourced from PubChem (CID 67122155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).