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

C22H19FN4O2 — CID 134457695

IUPAC(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3cccc(F)c3)[nH]c2c1
InChIInChI=1S/C22H19FN4O2/c1-12-21(13(2)29-26-12)14-6-7-17-18(10-14)25-22(24-17)19-8-9-20(28)27(19)16-5-3-4-15(23)11-16/h3-7,10-11,19H,8-9H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyXRVBLXOTIUGJBR-IBGZPJMESA-N
MW390.42 g/mol
LogP4.84
Rot. Bonds3

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

(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one (PubChem CID 134457695) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
PubChem CID134457695
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3cccc(F)c3)[nH]c2c1
InChIInChI=1S/C22H19FN4O2/c1-12-21(13(2)29-26-12)14-6-7-17-18(10-14)25-22(24-17)19-8-9-20(28)27(19)16-5-3-4-15(23)11-16/h3-7,10-11,19H,8-9H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyXRVBLXOTIUGJBR-IBGZPJMESA-N
XLogP4.84
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one (CID 134457695) is (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluorophenyl)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-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2nc([C@@H]3CCC(=O)N3c3cccc(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-fluorophenyl)pyrrolidin-2-one?
The InChIKey is XRVBLXOTIUGJBR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-12-21(13(2)29-26-12)14-6-7-17-18(10-14)25-22(24-17)19-8-9-20(28)27(19)16-5-3-4-15(23)11-16/h3-7,10-11,19H,8-9H2,1-2H3,(H,24,25)/t19-/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-fluorophenyl)pyrrolidin-2-one?
(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one has a molecular weight of 390.42 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 134457695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).