(5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione

C45H39BrFN7O9 — CID 158806798

IUPAC(5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Br)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)N(C)C1=O)C2
InChIInChI=1S/C25H21FN4O5.C20H18BrN3O4/c1-29-23(32)25(28-24(29)33,14-30-13-15-3-7-19(34-2)11-20(15)22(30)31)16-4-8-18(9-5-16)35-21-10-6-17(26)12-27-21;1-23-18(26)20(22-19(23)27,13-4-6-14(21)7-5-13)11-24-10-12-3-8-15(28-2)9-16(12)17(24)25/h3-12H,13-14H2,1-2H3,(H,28,33);3-9H,10-11H2,1-2H3,(H,22,27)/t25-;20-/m00/s1
InChIKeyIUEFGDNNMAIAHE-ZMYHMYPCSA-N
MW920.75 g/mol
LogP5.55
Rot. Bonds10

About (5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione

(5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione (PubChem CID 158806798) has the molecular formula C45H39BrFN7O9 and a molecular weight of 920.75 g/mol. Its IUPAC name is (5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione
PubChem CID158806798
Molecular FormulaC45H39BrFN7O9
Molecular Weight920.75 g/mol
Exact Mass919.20
IUPAC Name(5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Br)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)N(C)C1=O)C2
InChIInChI=1S/C25H21FN4O5.C20H18BrN3O4/c1-29-23(32)25(28-24(29)33,14-30-13-15-3-7-19(34-2)11-20(15)22(30)31)16-4-8-18(9-5-16)35-21-10-6-17(26)12-27-21;1-23-18(26)20(22-19(23)27,13-4-6-14(21)7-5-13)11-24-10-12-3-8-15(28-2)9-16(12)17(24)25/h3-12H,13-14H2,1-2H3,(H,28,33);3-9H,10-11H2,1-2H3,(H,22,27)/t25-;20-/m00/s1
InChIKeyIUEFGDNNMAIAHE-ZMYHMYPCSA-N
XLogP5.55
TPSA180.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.75
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione (CID 158806798) is (5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Br)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)N(C)C1=O)C2.
What is the InChIKey of (5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione?
The InChIKey is IUEFGDNNMAIAHE-ZMYHMYPCSA-N. The full InChI is InChI=1S/C25H21FN4O5.C20H18BrN3O4/c1-29-23(32)25(28-24(29)33,14-30-13-15-3-7-19(34-2)11-20(15)22(30)31)16-4-8-18(9-5-16)35-21-10-6-17(26)12-27-21;1-23-18(26)20(22-19(23)27,13-4-6-14(21)7-5-13)11-24-10-12-3-8-15(28-2)9-16(12)17(24)25/h3-12H,13-14H2,1-2H3,(H,28,33);3-9H,10-11H2,1-2H3,(H,22,27)/t25-;20-/m00/s1.
What are the key properties of (5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione?
(5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione has a molecular weight of 920.75 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-bromophenyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione;(5R)-5-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 158806798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).