(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C21H19FN2O5 — CID 8666937

IUPAC(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2cccc(F)c2)C1=O
InChIInChI=1S/C21H19FN2O5/c1-21(14-6-7-17-18(11-14)29-9-3-8-28-17)19(26)24(20(27)23-21)12-16(25)13-4-2-5-15(22)10-13/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,23,27)/t21-/m1/s1
InChIKeyVUUHFUQFZQUSLG-OAQYLSRUSA-N
MW398.39 g/mol
LogP2.64
Rot. Bonds4

About (5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 8666937) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is (5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
PubChem CID8666937
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2cccc(F)c2)C1=O
InChIInChI=1S/C21H19FN2O5/c1-21(14-6-7-17-18(11-14)29-9-3-8-28-17)19(26)24(20(27)23-21)12-16(25)13-4-2-5-15(22)10-13/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,23,27)/t21-/m1/s1
InChIKeyVUUHFUQFZQUSLG-OAQYLSRUSA-N
XLogP2.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41058914
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-(2-naphthalen-1-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 17411442
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-ethylphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7962117
(5S)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 8625120
(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7484126
(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41236591
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]imidazolidine-2,4-dione
CID 41074540
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 7595171
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7595242
(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7595168
N-[4-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]-3-methylbutanamide
CID 17403073
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4-dione
CID 30304962

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 8666937) is (5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione is C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2cccc(F)c2)C1=O.
What is the InChIKey of (5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is VUUHFUQFZQUSLG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-21(14-6-7-17-18(11-14)29-9-3-8-28-17)19(26)24(20(27)23-21)12-16(25)13-4-2-5-15(22)10-13/h2,4-7,10-11H,3,8-9,12H2,1H3,(H,23,27)/t21-/m1/s1.
What are the key properties of (5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 398.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 8666937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).