3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione

C21H22FN3O3 — CID 167795857

IUPAC3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCCN(c3ccc(F)cc3)CC2)C(=O)N1c1cccc(O)c1
InChIInChI=1S/C21H22FN3O3/c22-15-5-7-16(8-6-15)23-9-2-10-24(12-11-23)19-14-20(27)25(21(19)28)17-3-1-4-18(26)13-17/h1,3-8,13,19,26H,2,9-12,14H2
InChIKeyXDEBWIVHLOXEHW-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.38
Rot. Bonds3

About 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione

3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione (PubChem CID 167795857) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione
PubChem CID167795857
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCCN(c3ccc(F)cc3)CC2)C(=O)N1c1cccc(O)c1
InChIInChI=1S/C21H22FN3O3/c22-15-5-7-16(8-6-15)23-9-2-10-24(12-11-23)19-14-20(27)25(21(19)28)17-3-1-4-18(26)13-17/h1,3-8,13,19,26H,2,9-12,14H2
InChIKeyXDEBWIVHLOXEHW-UHFFFAOYSA-N
XLogP2.38
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072
(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
(3R)-1-(3-chlorophenyl)-3-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 27150944
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860927
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione
CID 43826827
(3R)-1-(1,3-benzodioxol-5-yl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7305222
(3S)-1-(3-chlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 793181
1-(3-chlorophenyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2949652
1-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2832607
(3S)-1-(4-bromophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1041111
1-(3-chlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 3406382

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione (CID 167795857) is 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione is O=C1CC(N2CCCN(c3ccc(F)cc3)CC2)C(=O)N1c1cccc(O)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is XDEBWIVHLOXEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c22-15-5-7-16(8-6-15)23-9-2-10-24(12-11-23)19-14-20(27)25(21(19)28)17-3-1-4-18(26)13-17/h1,3-8,13,19,26H,2,9-12,14H2.
What are the key properties of 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione?
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 383.42 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 167795857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).