2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione

C21H17FN2O2 — CID 56970450

IUPAC2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
SMILESO=C1CCNC(=O)c2[nH]c(Cc3ccc(-c4ccc(F)cc4)cc3)cc21
InChIInChI=1S/C21H17FN2O2/c22-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17-12-18-19(25)9-10-23-21(26)20(18)24-17/h1-8,12,24H,9-11H2,(H,23,26)
InChIKeyZUUXAAIOFBHSHH-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.73
Rot. Bonds3

About 2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione

2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione (PubChem CID 56970450) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
PubChem CID56970450
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione
SMILESO=C1CCNC(=O)c2[nH]c(Cc3ccc(-c4ccc(F)cc4)cc3)cc21
InChIInChI=1S/C21H17FN2O2/c22-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17-12-18-19(25)9-10-23-21(26)20(18)24-17/h1-8,12,24H,9-11H2,(H,23,26)
InChIKeyZUUXAAIOFBHSHH-UHFFFAOYSA-N
XLogP3.73
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The IUPAC name of 2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione (CID 56970450) is 2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The canonical SMILES for 2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione is O=C1CCNC(=O)c2[nH]c(Cc3ccc(-c4ccc(F)cc4)cc3)cc21.
What is the InChIKey of 2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
The InChIKey is ZUUXAAIOFBHSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2/c22-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17-12-18-19(25)9-10-23-21(26)20(18)24-17/h1-8,12,24H,9-11H2,(H,23,26).
What are the key properties of 2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione?
2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione has a molecular weight of 348.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)phenyl]methyl]-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione is sourced from PubChem (CID 56970450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).