(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one

C23H22FN5O2 — CID 59905985

IUPAC(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3cccc(O)c3)C2=O)cc1F
InChIInChI=1S/C23H22FN5O2/c1-25-21-6-5-17(10-20(21)24)14-29-15-26-11-18(29)12-27-22-7-8-28(23(22)31)13-16-3-2-4-19(30)9-16/h2-6,9-11,15,22,27,30H,7-8,12-14H2/t22-/m1/s1
InChIKeyOTGZHMXUNIYUPE-JOCHJYFZSA-N
MW419.46 g/mol
LogP3.22
Rot. Bonds7

About (3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one

(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 59905985) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is (3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one
PubChem CID59905985
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3cccc(O)c3)C2=O)cc1F
InChIInChI=1S/C23H22FN5O2/c1-25-21-6-5-17(10-20(21)24)14-29-15-26-11-18(29)12-27-22-7-8-28(23(22)31)13-16-3-2-4-19(30)9-16/h2-6,9-11,15,22,27,30H,7-8,12-14H2/t22-/m1/s1
InChIKeyOTGZHMXUNIYUPE-JOCHJYFZSA-N
XLogP3.22
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]pyrrolidin-1-yl]naphthalen-2-ol
CID 59905999
3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one
CID 91019761
4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048839
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile
CID 142048953
2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11059335
1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one
CID 122145629
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride
CID 70232622
2-fluoro-4-[[5-[[[1-(3-hydroxybenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 18433516
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 70084864
4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56680199
N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]cyclopropanamine
CID 66151383

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one (CID 59905985) is (3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one is [C-]#[N+]c1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3cccc(O)c3)C2=O)cc1F.
What is the InChIKey of (3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is OTGZHMXUNIYUPE-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-25-21-6-5-17(10-20(21)24)14-29-15-26-11-18(29)12-27-22-7-8-28(23(22)31)13-16-3-2-4-19(30)9-16/h2-6,9-11,15,22,27,30H,7-8,12-14H2/t22-/m1/s1.
What are the key properties of (3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one?
(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 419.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 59905985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).