1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione

C20H23N3O6 — CID 9455946

IUPAC1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O
InChIInChI=1S/C20H23N3O6/c1-2-21-18(25)19(26)23(20(21)27)12-17(24)22-8-3-5-14(22)13-6-7-15-16(11-13)29-10-4-9-28-15/h6-7,11,14H,2-5,8-10,12H2,1H3/t14-/m1/s1
InChIKeyZMSOZRJQIZWUBB-CQSZACIVSA-N
MW401.42 g/mol
LogP1.32
Rot. Bonds4

About 1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione

1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione (PubChem CID 9455946) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
PubChem CID9455946
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O
InChIInChI=1S/C20H23N3O6/c1-2-21-18(25)19(26)23(20(21)27)12-17(24)22-8-3-5-14(22)13-6-7-15-16(11-13)29-10-4-9-28-15/h6-7,11,14H,2-5,8-10,12H2,1H3/t14-/m1/s1
InChIKeyZMSOZRJQIZWUBB-CQSZACIVSA-N
XLogP1.32
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 55546886
3-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 39949061
2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 51471014
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 42982666
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95603142
3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 41236885
ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9346399
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 42921143
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17408853
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione (CID 9455946) is 1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione is CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O.
What is the InChIKey of 1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
The InChIKey is ZMSOZRJQIZWUBB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-2-21-18(25)19(26)23(20(21)27)12-17(24)22-8-3-5-14(22)13-6-7-15-16(11-13)29-10-4-9-28-15/h6-7,11,14H,2-5,8-10,12H2,1H3/t14-/m1/s1.
What are the key properties of 1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione has a molecular weight of 401.42 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione is sourced from PubChem (CID 9455946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).