1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one

C28H31N3O3 — CID 144875692

IUPAC1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one
SMILESCc1cccc(-c2ccc(N3CC(CC4CCCN(C(=O)c5ncco5)CC4)CC3=O)cc2)c1
InChIInChI=1S/C28H31N3O3/c1-20-4-2-6-24(16-20)23-7-9-25(10-8-23)31-19-22(18-26(31)32)17-21-5-3-13-30(14-11-21)28(33)27-29-12-15-34-27/h2,4,6-10,12,15-16,21-22H,3,5,11,13-14,17-19H2,1H3
InChIKeyKMYLONACEYGWSE-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.34
Rot. Bonds5

About 1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one

1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one (PubChem CID 144875692) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one
PubChem CID144875692
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one
SMILESCc1cccc(-c2ccc(N3CC(CC4CCCN(C(=O)c5ncco5)CC4)CC3=O)cc2)c1
InChIInChI=1S/C28H31N3O3/c1-20-4-2-6-24(16-20)23-7-9-25(10-8-23)31-19-22(18-26(31)32)17-21-5-3-13-30(14-11-21)28(33)27-29-12-15-34-27/h2,4,6-10,12,15-16,21-22H,3,5,11,13-14,17-19H2,1H3
InChIKeyKMYLONACEYGWSE-UHFFFAOYSA-N
XLogP5.34
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

[1-[[4-(Dimethylamino)phenyl]methyl]piperidin-4-yl]-(1,3-oxazol-2-yl)methanone
CID 23725317
4-[1-[[4-(Diethylamino)phenyl]methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
CID 57669838
4-[1-[(4-Morpholin-4-ylphenyl)methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
CID 57669860
1-(1,3-Oxazol-2-yl)-4-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]butan-1-one
CID 57669863
4-[1-[[4-(Dimethylamino)phenyl]methyl]piperidin-4-yl]-1-(1,3-oxazol-2-yl)butan-1-one
CID 57669877
N-[2-oxo-2-[4-[5-[[1-(2-phenylbutanoyl)pyrrolidine-2-carbonyl]amino]-5,6-dihydro-1H-indol-2-yl]anilino]ethyl]-N-propyl-1,3-oxazole-2-carboxamide
CID 91585208
1-[3-(2-Methylphenyl)phenyl]-4-[4-(1,3-oxazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122653937
1-[3-(2-Methylphenyl)phenyl]-4-[1-(1,3-oxazole-2-carbonyl)piperidin-4-yl]pyrrolidin-2-one
CID 123376021
N-[3-(1-naphthalen-1-yl-5-oxopyrrolidin-3-yl)propyl]-N-propyl-1,3-oxazole-2-carboxamide
CID 123744245
N-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-1,3-oxazole-2-carboxamide
CID 126717161
1-(3-Iodophenyl)-4-[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]pyrrolidin-2-one
CID 144875681
3-Ethyl-1-[3-methyl-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]pentan-2-one
CID 160786252

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one (CID 144875692) is 1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one is Cc1cccc(-c2ccc(N3CC(CC4CCCN(C(=O)c5ncco5)CC4)CC3=O)cc2)c1.
What is the InChIKey of 1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is KMYLONACEYGWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20-4-2-6-24(16-20)23-7-9-25(10-8-23)31-19-22(18-26(31)32)17-21-5-3-13-30(14-11-21)28(33)27-29-12-15-34-27/h2,4,6-10,12,15-16,21-22H,3,5,11,13-14,17-19H2,1H3.
What are the key properties of 1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one?
1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 457.57 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenyl)phenyl]-4-[[1-(1,3-oxazole-2-carbonyl)azepan-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 144875692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).