5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one

C27H24FN3O2 — CID 3346794

IUPAC5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESCCOc1ccc(C2=NCCNC3=C2C(c2ccc(F)cc2)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C27H24FN3O2/c1-2-33-22-14-10-18(11-15-22)24-23-25(30-17-16-29-24)27(32)31(21-6-4-3-5-7-21)26(23)19-8-12-20(28)13-9-19/h3-15,26,30H,2,16-17H2,1H3
InChIKeySBUSQIQHGTYYMO-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.66
Rot. Bonds5

About 5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one

5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (PubChem CID 3346794) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
PubChem CID3346794
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESCCOc1ccc(C2=NCCNC3=C2C(c2ccc(F)cc2)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C27H24FN3O2/c1-2-33-22-14-10-18(11-15-22)24-23-25(30-17-16-29-24)27(32)31(21-6-4-3-5-7-21)26(23)19-8-12-20(28)13-9-19/h3-15,26,30H,2,16-17H2,1H3
InChIKeySBUSQIQHGTYYMO-UHFFFAOYSA-N
XLogP4.66
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
CID 4874504
6-(4-methylphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
CID 2879517
5,6,7-triphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
CID 3479884
(6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
CID 30038135
(6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
CID 92822990
7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
CID 4663150
(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1356409
2-(4-ethoxyphenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108594942
(3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione
CID 6157896
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98336095
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108594972
(2R)-2-(4-ethoxyphenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one
CID 7275557

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The IUPAC name of 5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (CID 3346794) is 5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.
What is the SMILES notation for 5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The canonical SMILES for 5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is CCOc1ccc(C2=NCCNC3=C2C(c2ccc(F)cc2)N(c2ccccc2)C3=O)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The InChIKey is SBUSQIQHGTYYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-2-33-22-14-10-18(11-15-22)24-23-25(30-17-16-29-24)27(32)31(21-6-4-3-5-7-21)26(23)19-8-12-20(28)13-9-19/h3-15,26,30H,2,16-17H2,1H3.
What are the key properties of 5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one has a molecular weight of 441.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is sourced from PubChem (CID 3346794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).