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

C28H26ClN3O3 — CID 4874504

IUPAC5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESCCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H26ClN3O3/c1-3-35-23-14-10-21(11-15-23)32-27(19-6-12-22(34-2)13-7-19)24-25(18-4-8-20(29)9-5-18)30-16-17-31-26(24)28(32)33/h4-15,27,31H,3,16-17H2,1-2H3
InChIKeyZGUFNQXQGYFNGV-UHFFFAOYSA-N
MW487.99 g/mol
LogP5.18
Rot. Bonds6

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

5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (PubChem CID 4874504) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
PubChem CID4874504
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC Name5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESCCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H26ClN3O3/c1-3-35-23-14-10-21(11-15-23)32-27(19-6-12-22(34-2)13-7-19)24-25(18-4-8-20(29)9-5-18)30-16-17-31-26(24)28(32)33/h4-15,27,31H,3,16-17H2,1-2H3
InChIKeyZGUFNQXQGYFNGV-UHFFFAOYSA-N
XLogP5.18
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
CID 3346794
(6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
CID 92822990
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
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 2037455
(4Z)-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108678843
(4E)-5-(4-chlorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678896
(4E)-1-(4-chlorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674959
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678857
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674974
(4S)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 7464452

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The IUPAC name of 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (CID 4874504) is 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The canonical SMILES for 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is CCOc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The InChIKey is ZGUFNQXQGYFNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c1-3-35-23-14-10-21(11-15-23)32-27(19-6-12-22(34-2)13-7-19)24-25(18-4-8-20(29)9-5-18)30-16-17-31-26(24)28(32)33/h4-15,27,31H,3,16-17H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one has a molecular weight of 487.99 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is sourced from PubChem (CID 4874504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).