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

C23H21FN4O2 — CID 134457445

IUPAC(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(F)cc1N1C(=O)CC[C@H]1c1nc2ccc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C23H21FN4O2/c1-12-4-6-16(24)11-20(12)28-19(8-9-21(28)29)23-25-17-7-5-15(10-18(17)26-23)22-13(2)27-30-14(22)3/h4-7,10-11,19H,8-9H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyVPGVPMJYMPHRKN-IBGZPJMESA-N
MW404.45 g/mol
LogP5.15
Rot. Bonds3

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

(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one (PubChem CID 134457445) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
PubChem CID134457445
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(F)cc1N1C(=O)CC[C@H]1c1nc2ccc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C23H21FN4O2/c1-12-4-6-16(24)11-20(12)28-19(8-9-21(28)29)23-25-17-7-5-15(10-18(17)26-23)22-13(2)27-30-14(22)3/h4-7,10-11,19H,8-9H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyVPGVPMJYMPHRKN-IBGZPJMESA-N
XLogP5.15
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.15
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-(5-fluoro-2-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one (CID 134457445) is (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one is Cc1ccc(F)cc1N1C(=O)CC[C@H]1c1nc2ccc(-c3c(C)noc3C)cc2[nH]1.
What is the InChIKey of (5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one?
The InChIKey is VPGVPMJYMPHRKN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-12-4-6-16(24)11-20(12)28-19(8-9-21(28)29)23-25-17-7-5-15(10-18(17)26-23)22-13(2)27-30-14(22)3/h4-7,10-11,19H,8-9H2,1-3H3,(H,25,26)/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-(5-fluoro-2-methylphenyl)pyrrolidin-2-one?
(5S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one has a molecular weight of 404.45 g/mol, XLogP of 5.15, 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-(5-fluoro-2-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 134457445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).