4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one

C27H32N4O2 — CID 110230401

IUPAC4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CCn2nccc2C)CC(Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C27H32N4O2/c1-3-29-16-17-30(26(32)13-15-31-21(2)12-14-28-31)20-25(27(29)33)19-22-8-7-11-24(18-22)23-9-5-4-6-10-23/h4-12,14,18,25H,3,13,15-17,19-20H2,1-2H3
InChIKeyUMARWKJUSUNPBO-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.80
Rot. Bonds7

About 4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one

4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230401) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230401
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)CCn2nccc2C)CC(Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C27H32N4O2/c1-3-29-16-17-30(26(32)13-15-31-21(2)12-14-28-31)20-25(27(29)33)19-22-8-7-11-24(18-22)23-9-5-4-6-10-23/h4-12,14,18,25H,3,13,15-17,19-20H2,1-2H3
InChIKeyUMARWKJUSUNPBO-UHFFFAOYSA-N
XLogP3.80
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-1-(2-methoxyacetyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230396
4-ethyl-1-[2-(2-oxopyrrolidin-1-yl)acetyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230403
(6R)-6-[(3-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585340
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)-1,4-diazepan-5-one
CID 110229938
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
(6S)-4-ethyl-1-(3-pyrazol-1-ylpropanoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591330
(6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92591431
(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591520
(6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92591288
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230409
4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide
CID 125015576

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 110230401) is 4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)CCn2nccc2C)CC(Cc2cccc(-c3ccccc3)c2)C1=O.
What is the InChIKey of 4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is UMARWKJUSUNPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-3-29-16-17-30(26(32)13-15-31-21(2)12-14-28-31)20-25(27(29)33)19-22-8-7-11-24(18-22)23-9-5-4-6-10-23/h4-12,14,18,25H,3,13,15-17,19-20H2,1-2H3.
What are the key properties of 4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 444.58 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).