4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

C27H32N4O2 — CID 110230235

IUPAC4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)C(C)n2nccc2C)CC(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C27H32N4O2/c1-4-29-16-17-30(26(32)21(3)31-20(2)14-15-28-31)19-24(27(29)33)18-23-12-8-9-13-25(23)22-10-6-5-7-11-22/h5-15,21,24H,4,16-19H2,1-3H3
InChIKeyWAGVPMAJKGLTCM-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.97
Rot. Bonds6

About 4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230235) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230235
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)C(C)n2nccc2C)CC(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C27H32N4O2/c1-4-29-16-17-30(26(32)21(3)31-20(2)14-15-28-31)19-24(27(29)33)18-23-12-8-9-13-25(23)22-10-6-5-7-11-22/h5-15,21,24H,4,16-19H2,1-3H3
InChIKeyWAGVPMAJKGLTCM-UHFFFAOYSA-N
XLogP3.97
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230228
(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
(6S)-4-ethyl-1-[2-(1-hydroxycyclohexyl)acetyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124974078
(6R)-6-[(2-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585352
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one
CID 132779004
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230701
(6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 92591558
(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124987167
(6R)-6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 92587217
6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230248
1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 155983803

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 110230235) is 4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)C(C)n2nccc2C)CC(Cc2ccccc2-c2ccccc2)C1=O.
What is the InChIKey of 4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is WAGVPMAJKGLTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-4-29-16-17-30(26(32)21(3)31-20(2)14-15-28-31)19-24(27(29)33)18-23-12-8-9-13-25(23)22-10-6-5-7-11-22/h5-15,21,24H,4,16-19H2,1-3H3.
What are the key properties of 4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 444.58 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-(5-methylpyrazol-1-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).