2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine

C28H23F3N4O — CID 91433202

IUPAC2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine
SMILESCOc1ccc(-c2ccc(-c3cn(C4CCc5c(F)cccc5N5CC(F)(F)C=C45)nn3)cc2)cc1
InChIInChI=1S/C28H23F3N4O/c1-36-21-11-9-19(10-12-21)18-5-7-20(8-6-18)24-16-35(33-32-24)26-14-13-22-23(29)3-2-4-25(22)34-17-28(30,31)15-27(26)34/h2-12,15-16,26H,13-14,17H2,1H3
InChIKeyPWEDFISGCHCGIZ-UHFFFAOYSA-N
MW488.51 g/mol
LogP6.29
Rot. Bonds4

About 2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine

2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine (PubChem CID 91433202) has the molecular formula C28H23F3N4O and a molecular weight of 488.51 g/mol. Its IUPAC name is 2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine.

Molecular Properties

Compound Name2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine
PubChem CID91433202
Molecular FormulaC28H23F3N4O
Molecular Weight488.51 g/mol
Exact Mass488.18
IUPAC Name2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine
SMILESCOc1ccc(-c2ccc(-c3cn(C4CCc5c(F)cccc5N5CC(F)(F)C=C45)nn3)cc2)cc1
InChIInChI=1S/C28H23F3N4O/c1-36-21-11-9-19(10-12-21)18-5-7-20(8-6-18)24-16-35(33-32-24)26-14-13-22-23(29)3-2-4-25(22)34-17-28(30,31)15-27(26)34/h2-12,15-16,26H,13-14,17H2,1H3
InChIKeyPWEDFISGCHCGIZ-UHFFFAOYSA-N
XLogP6.29
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine?
The IUPAC name of 2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine (CID 91433202) is 2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine.
What is the SMILES notation for 2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine?
The canonical SMILES for 2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine is COc1ccc(-c2ccc(-c3cn(C4CCc5c(F)cccc5N5CC(F)(F)C=C45)nn3)cc2)cc1.
What is the InChIKey of 2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine?
The InChIKey is PWEDFISGCHCGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O/c1-36-21-11-9-19(10-12-21)18-5-7-20(8-6-18)24-16-35(33-32-24)26-14-13-22-23(29)3-2-4-25(22)34-17-28(30,31)15-27(26)34/h2-12,15-16,26H,13-14,17H2,1H3.
What are the key properties of 2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine?
2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine has a molecular weight of 488.51 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trifluoro-4-[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine is sourced from PubChem (CID 91433202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).