(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one

C28H29FN4O4 — CID 134457426

IUPAC(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCOCC2)cc1F
InChIInChI=1S/C28H29FN4O4/c1-16-27(17(2)37-31-16)18-4-6-23-22(14-18)30-28(33(23)19-10-12-36-13-11-19)24-7-9-26(34)32(24)20-5-8-25(35-3)21(29)15-20/h4-6,8,14-15,19,24H,7,9-13H2,1-3H3/t24-/m0/s1
InChIKeyDMQFZALBKTVDGR-DEOSSOPVSA-N
MW504.56 g/mol
LogP5.68
Rot. Bonds5

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

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 134457426) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID134457426
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCOCC2)cc1F
InChIInChI=1S/C28H29FN4O4/c1-16-27(17(2)37-31-16)18-4-6-23-22(14-18)30-28(33(23)19-10-12-36-13-11-19)24-7-9-26(34)32(24)20-5-8-25(35-3)21(29)15-20/h4-6,8,14-15,19,24H,7,9-13H2,1-3H3/t24-/m0/s1
InChIKeyDMQFZALBKTVDGR-DEOSSOPVSA-N
XLogP5.68
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 134457426) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCOCC2)cc1F.
What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is DMQFZALBKTVDGR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-16-27(17(2)37-31-16)18-4-6-23-22(14-18)30-28(33(23)19-10-12-36-13-11-19)24-7-9-26(34)32(24)20-5-8-25(35-3)21(29)15-20/h4-6,8,14-15,19,24H,7,9-13H2,1-3H3/t24-/m0/s1.
What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 504.56 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 134457426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).