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

C20H19FN2O4 — CID 7595168

IUPAC(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19FN2O4/c1-20(14-5-8-16-17(11-14)27-10-2-9-26-16)18(24)23(19(25)22-20)12-13-3-6-15(21)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyOQEOJKPUNODYNH-FQEVSTJZSA-N
MW370.38 g/mol
LogP2.95
Rot. Bonds3

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

(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 7595168) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
PubChem CID7595168
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19FN2O4/c1-20(14-5-8-16-17(11-14)27-10-2-9-26-16)18(24)23(19(25)22-20)12-13-3-6-15(21)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyOQEOJKPUNODYNH-FQEVSTJZSA-N
XLogP2.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7359271
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 75853918
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidine-2,4-dione
CID 46642460
5-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17400223
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 2564712
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 25437321
(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
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 17397810
4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7692013
3-[(2,6-dichlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 4780986
(5S)-3-[(2,6-dichlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 2571204

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione (CID 7595168) is (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione is C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is OQEOJKPUNODYNH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-20(14-5-8-16-17(11-14)27-10-2-9-26-16)18(24)23(19(25)22-20)12-13-3-6-15(21)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,22,25)/t20-/m0/s1.
What are the key properties of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione?
(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 370.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 7595168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).