6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one

C23H20FN5O2 — CID 118927921

IUPAC6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one
SMILESC=C1NC(=O)[C@@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3cncn3C)cc2)N1
InChIInChI=1S/C23H20FN5O2/c1-14-26-22(31)23(27-14,12-29-11-16-5-8-18(24)9-19(16)21(29)30)17-6-3-15(4-7-17)20-10-25-13-28(20)2/h3-10,13,27H,1,11-12H2,2H3,(H,26,31)/t23-/m1/s1
InChIKeyULXRSHQAVSGEPI-HSZRJFAPSA-N
MW417.44 g/mol
LogP2.27
Rot. Bonds4

About 6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one

6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 118927921) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID118927921
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one
SMILESC=C1NC(=O)[C@@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3cncn3C)cc2)N1
InChIInChI=1S/C23H20FN5O2/c1-14-26-22(31)23(27-14,12-29-11-16-5-8-18(24)9-19(16)21(29)30)17-6-3-15(4-7-17)20-10-25-13-28(20)2/h3-10,13,27H,1,11-12H2,2H3,(H,26,31)/t23-/m1/s1
InChIKeyULXRSHQAVSGEPI-HSZRJFAPSA-N
XLogP2.27
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one (CID 118927921) is 6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one is C=C1NC(=O)[C@@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3cncn3C)cc2)N1.
What is the InChIKey of 6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is ULXRSHQAVSGEPI-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-14-26-22(31)23(27-14,12-29-11-16-5-8-18(24)9-19(16)21(29)30)17-6-3-15(4-7-17)20-10-25-13-28(20)2/h3-10,13,27H,1,11-12H2,2H3,(H,26,31)/t23-/m1/s1.
What are the key properties of 6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one?
6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 417.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[(4S)-2-methylidene-4-[4-(3-methylimidazol-4-yl)phenyl]-5-oxoimidazolidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118927921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).