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

C21H20F2N2O5 — CID 94385462

IUPAC(5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
SMILESC[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(C[C@H](O)c2cc(F)ccc2F)C1=O
InChIInChI=1S/C21H20F2N2O5/c1-21(12-3-6-17-18(9-12)30-8-2-7-29-17)19(27)25(20(28)24-21)11-16(26)14-10-13(22)4-5-15(14)23/h3-6,9-10,16,26H,2,7-8,11H2,1H3,(H,24,28)/t16-,21+/m0/s1
InChIKeySZYBCKHROMBBQU-HRAATJIYSA-N
MW418.40 g/mol
LogP2.63
Rot. Bonds4

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

(5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione (PubChem CID 94385462) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is (5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
PubChem CID94385462
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name(5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
SMILESC[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(C[C@H](O)c2cc(F)ccc2F)C1=O
InChIInChI=1S/C21H20F2N2O5/c1-21(12-3-6-17-18(9-12)30-8-2-7-29-17)19(27)25(20(28)24-21)11-16(26)14-10-13(22)4-5-15(14)23/h3-6,9-10,16,26H,2,7-8,11H2,1H3,(H,24,28)/t16-,21+/m0/s1
InChIKeySZYBCKHROMBBQU-HRAATJIYSA-N
XLogP2.63
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7595168
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(2-methylpropyl)imidazolidine-2,4-dione
CID 17480412
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8666937
(5S)-3-[(2S)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
CID 94385595
(5S)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
CID 94385593
2-[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propylacetamide
CID 7595226
(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
2-[(4R)-4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 40985259
3-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 155531209
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7359271
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxy-3-phenoxypropyl)-5-methylimidazolidine-2,4-dione
CID 18087052
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylimidazolidine-2,4-dione
CID 94175440

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione (CID 94385462) is (5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione is C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(C[C@H](O)c2cc(F)ccc2F)C1=O.
What is the InChIKey of (5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione?
The InChIKey is SZYBCKHROMBBQU-HRAATJIYSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c1-21(12-3-6-17-18(9-12)30-8-2-7-29-17)19(27)25(20(28)24-21)11-16(26)14-10-13(22)4-5-15(14)23/h3-6,9-10,16,26H,2,7-8,11H2,1H3,(H,24,28)/t16-,21+/m0/s1.
What are the key properties of (5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione?
(5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione has a molecular weight of 418.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 94385462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).