1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one

C24H26ClN3O2 — CID 45211252

IUPAC1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one
SMILESCN(Cc1cc(-c2ccccc2)on1)C1CCC(=O)N(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H26ClN3O2/c1-27(17-21-15-23(30-26-21)19-7-3-2-4-8-19)22-10-11-24(29)28(13-12-22)16-18-6-5-9-20(25)14-18/h2-9,14-15,22H,10-13,16-17H2,1H3
InChIKeyIVYHEHSYOAPRDM-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.01
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one

1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one (PubChem CID 45211252) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one
PubChem CID45211252
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one
SMILESCN(Cc1cc(-c2ccccc2)on1)C1CCC(=O)N(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H26ClN3O2/c1-27(17-21-15-23(30-26-21)19-7-3-2-4-8-19)22-10-11-24(29)28(13-12-22)16-18-6-5-9-20(25)14-18/h2-9,14-15,22H,10-13,16-17H2,1H3
InChIKeyIVYHEHSYOAPRDM-UHFFFAOYSA-N
XLogP5.01
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one with MolForge

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Related Compounds

5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 56856140
5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one
CID 56853391
N-[(3-chlorophenyl)methyl]-N-methylcyclopropanamine
CID 130877387
5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 45173611
[5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45164346
methyl (2S)-1-[1-[(3-chlorophenyl)methyl]-7-oxoazepan-4-yl]pyrrolidine-2-carboxylate
CID 126462190
5-(3-chlorophenyl)-3-[(3-cyclopropylpyrrolidin-1-yl)methyl]-1,2-oxazole
CID 167763884
2-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]ethanol
CID 60683924
(5S)-1-benzyl-5-(dibenzylamino)piperidin-2-one
CID 10691445
(5R)-1-[(2-methylphenyl)methyl]-5-[methyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]azepan-2-one
CID 26333650
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
N-(4-chlorophenyl)-2-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]acetamide
CID 8815901

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one (CID 45211252) is 1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one is CN(Cc1cc(-c2ccccc2)on1)C1CCC(=O)N(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one?
The InChIKey is IVYHEHSYOAPRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-27(17-21-15-23(30-26-21)19-7-3-2-4-8-19)22-10-11-24(29)28(13-12-22)16-18-6-5-9-20(25)14-18/h2-9,14-15,22H,10-13,16-17H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one?
1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one has a molecular weight of 423.94 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one is sourced from PubChem (CID 45211252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).