2,2,7-trifluoro-4-[4-[3-methoxy-4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine

C29H25F3N4O2 — CID 91518154

IUPAC2,2,7-trifluoro-4-[4-[3-methoxy-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)cc2OC)cc1
InChIInChI=1S/C29H25F3N4O2/c1-37-20-9-6-18(7-10-20)21-11-8-19(14-28(21)38-2)24-16-36(34-33-24)26-13-12-22-23(30)4-3-5-25(22)35-17-29(31,32)15-27(26)35/h3-11,14-16,26H,12-13,17H2,1-2H3
InChIKeySHODIFZXOKCOTA-UHFFFAOYSA-N
MW518.54 g/mol
LogP6.30
Rot. Bonds5

About 2,2,7-trifluoro-4-[4-[3-methoxy-4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine

2,2,7-trifluoro-4-[4-[3-methoxy-4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine (PubChem CID 91518154) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2,2,7-trifluoro-4-[4-[3-methoxy-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-[3-methoxy-4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine
PubChem CID91518154
Molecular FormulaC29H25F3N4O2
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC Name2,2,7-trifluoro-4-[4-[3-methoxy-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)cc2OC)cc1
InChIInChI=1S/C29H25F3N4O2/c1-37-20-9-6-18(7-10-20)21-11-8-19(14-28(21)38-2)24-16-36(34-33-24)26-13-12-22-23(30)4-3-5-25(22)35-17-29(31,32)15-27(26)35/h3-11,14-16,26H,12-13,17H2,1-2H3
InChIKeySHODIFZXOKCOTA-UHFFFAOYSA-N
XLogP6.30
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,2,7-trifluoro-4-[4-[3-methoxy-4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trifluoro-4-[4-[3-methoxy-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-[3-methoxy-4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine (CID 91518154) is 2,2,7-trifluoro-4-[4-[3-methoxy-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-[3-methoxy-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-[3-methoxy-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)cc2OC)cc1.
What is the InChIKey of 2,2,7-trifluoro-4-[4-[3-methoxy-4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine?
The InChIKey is SHODIFZXOKCOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c1-37-20-9-6-18(7-10-20)21-11-8-19(14-28(21)38-2)24-16-36(34-33-24)26-13-12-22-23(30)4-3-5-25(22)35-17-29(31,32)15-27(26)35/h3-11,14-16,26H,12-13,17H2,1-2H3.
What are the key properties of 2,2,7-trifluoro-4-[4-[3-methoxy-4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine?
2,2,7-trifluoro-4-[4-[3-methoxy-4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine has a molecular weight of 518.54 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trifluoro-4-[4-[3-methoxy-4-(4-methoxyphenyl)phenyl]triazol-1-yl]-1,4,5,6-tetrahydropyrrolo[1,2-a][1]benzazepine is sourced from PubChem (CID 91518154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).