1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

C26H29N3O3 — CID 110230573

IUPAC1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCCc1noc(C)c1C(=O)N1CCNC(=O)C(Cc2ccc(-c3cccc(C)c3)cc2)C1
InChIInChI=1S/C26H29N3O3/c1-4-23-24(18(3)32-28-23)26(31)29-13-12-27-25(30)22(16-29)15-19-8-10-20(11-9-19)21-7-5-6-17(2)14-21/h5-11,14,22H,4,12-13,15-16H2,1-3H3,(H,27,30)
InChIKeyRXEAJTRPXWBNOE-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.95
Rot. Bonds5

About 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 110230573) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID110230573
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCCc1noc(C)c1C(=O)N1CCNC(=O)C(Cc2ccc(-c3cccc(C)c3)cc2)C1
InChIInChI=1S/C26H29N3O3/c1-4-23-24(18(3)32-28-23)26(31)29-13-12-27-25(30)22(16-29)15-19-8-10-20(11-9-19)21-7-5-6-17(2)14-21/h5-11,14,22H,4,12-13,15-16H2,1-3H3,(H,27,30)
InChIKeyRXEAJTRPXWBNOE-UHFFFAOYSA-N
XLogP3.95
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 110230573) is 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is CCc1noc(C)c1C(=O)N1CCNC(=O)C(Cc2ccc(-c3cccc(C)c3)cc2)C1.
What is the InChIKey of 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is RXEAJTRPXWBNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-4-23-24(18(3)32-28-23)26(31)29-13-12-27-25(30)22(16-29)15-19-8-10-20(11-9-19)21-7-5-6-17(2)14-21/h5-11,14,22H,4,12-13,15-16H2,1-3H3,(H,27,30).
What are the key properties of 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 431.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).