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

C26H29N3O3 — CID 110230228

IUPAC1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2c(C)noc2C)CC(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C26H29N3O3/c1-4-28-14-15-29(26(31)24-18(2)27-32-19(24)3)17-22(25(28)30)16-21-12-8-9-13-23(21)20-10-6-5-7-11-20/h5-13,22H,4,14-17H2,1-3H3
InChIKeyKIBCELIQKLNJSL-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.12
Rot. Bonds5

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

1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230228) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230228
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2c(C)noc2C)CC(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C26H29N3O3/c1-4-28-14-15-29(26(31)24-18(2)27-32-19(24)3)17-22(25(28)30)16-21-12-8-9-13-23(21)20-10-6-5-7-11-20/h5-13,22H,4,14-17H2,1-3H3
InChIKeyKIBCELIQKLNJSL-UHFFFAOYSA-N
XLogP4.12
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230235
(6S)-4-ethyl-6-[(2-phenylphenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 92591610
1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110123369
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230701
6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230248
(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124987167
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one
CID 132779004
1-(1H-imidazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 155987386
1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 155983803
(6S)-1-(2-amino-6-methylpyrimidine-4-carbonyl)-4-ethyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 125022388
(6R)-6-[(2-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585352
6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230718

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 110230228) is 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)c2c(C)noc2C)CC(Cc2ccccc2-c2ccccc2)C1=O.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is KIBCELIQKLNJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-4-28-14-15-29(26(31)24-18(2)27-32-19(24)3)17-22(25(28)30)16-21-12-8-9-13-23(21)20-10-6-5-7-11-20/h5-13,22H,4,14-17H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 431.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).