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

C30H27FN4O3 — CID 134457322

IUPAC(5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2Cc2ccccc2)cc1F
InChIInChI=1S/C30H27FN4O3/c1-18-29(19(2)38-33-18)21-9-11-25-24(15-21)32-30(34(25)17-20-7-5-4-6-8-20)26-12-14-28(36)35(26)22-10-13-27(37-3)23(31)16-22/h4-11,13,15-16,26H,12,14,17H2,1-3H3/t26-/m0/s1
InChIKeySEQVUOVKZYAMQL-SANMLTNESA-N
MW510.57 g/mol
LogP6.37
Rot. Bonds6

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

(5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 134457322) has the molecular formula C30H27FN4O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is (5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID134457322
Molecular FormulaC30H27FN4O3
Molecular Weight510.57 g/mol
Exact Mass510.21
IUPAC Name(5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2Cc2ccccc2)cc1F
InChIInChI=1S/C30H27FN4O3/c1-18-29(19(2)38-33-18)21-9-11-25-24(15-21)32-30(34(25)17-20-7-5-4-6-8-20)26-12-14-28(36)35(26)22-10-13-27(37-3)23(31)16-22/h4-11,13,15-16,26H,12,14,17H2,1-3H3/t26-/m0/s1
InChIKeySEQVUOVKZYAMQL-SANMLTNESA-N
XLogP6.37
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 134457322) is (5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2Cc2ccccc2)cc1F.
What is the InChIKey of (5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is SEQVUOVKZYAMQL-SANMLTNESA-N. The full InChI is InChI=1S/C30H27FN4O3/c1-18-29(19(2)38-33-18)21-9-11-25-24(15-21)32-30(34(25)17-20-7-5-4-6-8-20)26-12-14-28(36)35(26)22-10-13-27(37-3)23(31)16-22/h4-11,13,15-16,26H,12,14,17H2,1-3H3/t26-/m0/s1.
What are the key properties of (5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
(5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 510.57 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 134457322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).