(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one

C22H19FN4O3 — CID 142331162

IUPAC(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3ccc(O)c(F)c3)[nH]c2c1
InChIInChI=1S/C22H19FN4O3/c1-11-21(12(2)30-26-11)13-3-5-16-17(9-13)25-22(24-16)18-6-8-20(29)27(18)14-4-7-19(28)15(23)10-14/h3-5,7,9-10,18,28H,6,8H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyZFALPBWFMSROPG-SFHVURJKSA-N
MW406.42 g/mol
LogP4.55
Rot. Bonds3

About (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one

(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one (PubChem CID 142331162) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
PubChem CID142331162
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3ccc(O)c(F)c3)[nH]c2c1
InChIInChI=1S/C22H19FN4O3/c1-11-21(12(2)30-26-11)13-3-5-16-17(9-13)25-22(24-16)18-6-8-20(29)27(18)14-4-7-19(28)15(23)10-14/h3-5,7,9-10,18,28H,6,8H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyZFALPBWFMSROPG-SFHVURJKSA-N
XLogP4.55
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
CID 134457475
(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-pyridin-3-ylpyrrolidin-2-one
CID 134457665
(5S)-1-(cyclohexen-1-yl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
CID 134457824
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxopropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 142331181
[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 154948436
6-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]piperidin-2-one
CID 142331155
(5S)-1-(3,4-difluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-indol-2-yl]pyrrolidin-2-one
CID 148874507
3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid
CID 154948550
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457333
1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 154948593
5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 154948428
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457832

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one (CID 142331162) is (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3ccc(O)c(F)c3)[nH]c2c1.
What is the InChIKey of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one?
The InChIKey is ZFALPBWFMSROPG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-11-21(12(2)30-26-11)13-3-5-16-17(9-13)25-22(24-16)18-6-8-20(29)27(18)14-4-7-19(28)15(23)10-14/h3-5,7,9-10,18,28H,6,8H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one?
(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one has a molecular weight of 406.42 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 142331162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).