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

C27H28FN5O4 — CID 134457350

IUPAC(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxazinan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCONC2)cc1F
InChIInChI=1S/C27H28FN5O4/c1-15-26(16(2)37-31-15)17-4-6-22-21(12-17)30-27(33(22)19-10-11-36-29-14-19)23-7-9-25(34)32(23)18-5-8-24(35-3)20(28)13-18/h4-6,8,12-13,19,23,29H,7,9-11,14H2,1-3H3/t19?,23-/m0/s1
InChIKeyFCAMFISFKQFDRN-BVHINDKJSA-N
MW505.55 g/mol
LogP4.79
Rot. Bonds5

About (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxazinan-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-(oxazinan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 134457350) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxazinan-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-(oxazinan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID134457350
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxazinan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCONC2)cc1F
InChIInChI=1S/C27H28FN5O4/c1-15-26(16(2)37-31-15)17-4-6-22-21(12-17)30-27(33(22)19-10-11-36-29-14-19)23-7-9-25(34)32(23)18-5-8-24(35-3)20(28)13-18/h4-6,8,12-13,19,23,29H,7,9-11,14H2,1-3H3/t19?,23-/m0/s1
InChIKeyFCAMFISFKQFDRN-BVHINDKJSA-N
XLogP4.79
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(oxazinan-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-(oxazinan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 134457350) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxazinan-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-(oxazinan-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-(oxazinan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCONC2)cc1F.
What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxazinan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is FCAMFISFKQFDRN-BVHINDKJSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-15-26(16(2)37-31-15)17-4-6-22-21(12-17)30-27(33(22)19-10-11-36-29-14-19)23-7-9-25(34)32(23)18-5-8-24(35-3)20(28)13-18/h4-6,8,12-13,19,23,29H,7,9-11,14H2,1-3H3/t19?,23-/m0/s1.
What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxazinan-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-(oxazinan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 505.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxazinan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 134457350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).