2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione

C32H25N3O4 — CID 18940622

IUPAC2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)CC1c1ccccc1
InChIInChI=1S/C32H25N3O4/c36-29-19-28(23-13-5-2-6-14-23)35(30(37)21-34-31(38)24-15-7-8-16-25(24)32(34)39)27-18-10-9-17-26(27)33(29)20-22-11-3-1-4-12-22/h1-18,28H,19-21H2
InChIKeyZHIXOESNXYDFRI-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.99
Rot. Bonds5

About 2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 18940622) has the molecular formula C32H25N3O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID18940622
Molecular FormulaC32H25N3O4
Molecular Weight515.57 g/mol
Exact Mass515.18
IUPAC Name2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)CC1c1ccccc1
InChIInChI=1S/C32H25N3O4/c36-29-19-28(23-13-5-2-6-14-23)35(30(37)21-34-31(38)24-15-7-8-16-25(24)32(34)39)27-18-10-9-17-26(27)33(29)20-22-11-3-1-4-12-22/h1-18,28H,19-21H2
InChIKeyZHIXOESNXYDFRI-UHFFFAOYSA-N
XLogP4.99
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 18940625
2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18940611
2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione
CID 70111456
2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 139697517
1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione
CID 70112188
2-[2-[(3aS,10aR)-4-oxo-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione
CID 70113560
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
2-[2-[(2S,3S)-2,3-diphenylaziridin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 101049937
1-benzyl-2-phenyl-2,3-dihydroquinolin-4-one
CID 134841606
2-[2-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione
CID 67779890
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
(3aS,10aR)-10-(2-aminoacetyl)-5-benzyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70110459

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione (CID 18940622) is 2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)CC1c1ccccc1.
What is the InChIKey of 2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is ZHIXOESNXYDFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O4/c36-29-19-28(23-13-5-2-6-14-23)35(30(37)21-34-31(38)24-15-7-8-16-25(24)32(34)39)27-18-10-9-17-26(27)33(29)20-22-11-3-1-4-12-22/h1-18,28H,19-21H2.
What are the key properties of 2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 515.57 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 18940622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).