(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione

C27H19FN4O3 — CID 11496408

IUPAC(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc4ncccc4c3)cc2)N1
InChIInChI=1S/C27H19FN4O3/c28-21-9-5-19-14-32(24(33)22(19)13-21)15-27(25(34)30-26(35)31-27)20-7-3-16(4-8-20)17-6-10-23-18(12-17)2-1-11-29-23/h1-13H,14-15H2,(H2,30,31,34,35)/t27-/m1/s1
InChIKeyMSAVYVGBRRGZOA-HHHXNRCGSA-N
MW466.47 g/mol
LogP3.73
Rot. Bonds4

About (5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione

(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione (PubChem CID 11496408) has the molecular formula C27H19FN4O3 and a molecular weight of 466.47 g/mol. Its IUPAC name is (5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione
PubChem CID11496408
Molecular FormulaC27H19FN4O3
Molecular Weight466.47 g/mol
Exact Mass466.14
IUPAC Name(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc4ncccc4c3)cc2)N1
InChIInChI=1S/C27H19FN4O3/c28-21-9-5-19-14-32(24(33)22(19)13-21)15-27(25(34)30-26(35)31-27)20-7-3-16(4-8-20)17-6-10-23-18(12-17)2-1-11-29-23/h1-13H,14-15H2,(H2,30,31,34,35)/t27-/m1/s1
InChIKeyMSAVYVGBRRGZOA-HHHXNRCGSA-N
XLogP3.73
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione (CID 11496408) is (5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione is O=C1NC(=O)[C@@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc4ncccc4c3)cc2)N1.
What is the InChIKey of (5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione?
The InChIKey is MSAVYVGBRRGZOA-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H19FN4O3/c28-21-9-5-19-14-32(24(33)22(19)13-21)15-27(25(34)30-26(35)31-27)20-7-3-16(4-8-20)17-6-10-23-18(12-17)2-1-11-29-23/h1-13H,14-15H2,(H2,30,31,34,35)/t27-/m1/s1.
What are the key properties of (5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione?
(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione has a molecular weight of 466.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-quinolin-6-ylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 11496408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).