3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione

C19H18N2O5 — CID 167835116

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ccc3c(c2)OCCCO3)C(=O)N1c1ccc(O)cc1
InChIInChI=1S/C19H18N2O5/c22-14-5-3-13(4-6-14)21-18(23)11-15(19(21)24)20-12-2-7-16-17(10-12)26-9-1-8-25-16/h2-7,10,15,20,22H,1,8-9,11H2
InChIKeyPEHHCLCMDWWEMM-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.30
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione (PubChem CID 167835116) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
PubChem CID167835116
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Nc2ccc3c(c2)OCCCO3)C(=O)N1c1ccc(O)cc1
InChIInChI=1S/C19H18N2O5/c22-14-5-3-13(4-6-14)21-18(23)11-15(19(21)24)20-12-2-7-16-17(10-12)26-9-1-8-25-16/h2-7,10,15,20,22H,1,8-9,11H2
InChIKeyPEHHCLCMDWWEMM-UHFFFAOYSA-N
XLogP2.30
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[4-[3-(4-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
CID 59562100
3-(4-hydroxyanilino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 19163644
(3S)-3-(2,3-dihydro-1H-inden-5-ylamino)-1-[4-(dimethylamino)phenyl]pyrrolidine-2,5-dione
CID 94595712
3-(naphthalen-2-ylamino)-1-phenylpyrrolidine-2,5-dione
CID 2872674
3-(3-fluoroanilino)-1-phenylpyrrolidine-2,5-dione
CID 43410376
(3S)-3-(naphthalen-2-ylamino)-1-phenylpyrrolidine-2,5-dione
CID 695428
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidine-2,5-dione
CID 17078323
(3R)-3-(1,3-benzodioxol-5-ylamino)-1-cyclohexylpyrrolidine-2,5-dione
CID 7456103
N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 66508237
N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 7643515
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 4973642
(3S)-3-(4-bromoanilino)-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 31274782

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione (CID 167835116) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione is O=C1CC(Nc2ccc3c(c2)OCCCO3)C(=O)N1c1ccc(O)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is PEHHCLCMDWWEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-14-5-3-13(4-6-14)21-18(23)11-15(19(21)24)20-12-2-7-16-17(10-12)26-9-1-8-25-16/h2-7,10,15,20,22H,1,8-9,11H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 354.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 167835116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).