6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one

C27H30N4O2 — CID 110230746

IUPAC6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one
SMILESCc1cc(C)cc(-c2ccc(CC3CN(C(=O)c4cnc(C)cn4)CCN(C)C3=O)cc2)c1
InChIInChI=1S/C27H30N4O2/c1-18-11-19(2)13-23(12-18)22-7-5-21(6-8-22)14-24-17-31(10-9-30(4)26(24)32)27(33)25-16-28-20(3)15-29-25/h5-8,11-13,15-16,24H,9-10,14,17H2,1-4H3
InChIKeyUWBVQYSNMCMMQL-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.84
Rot. Bonds4

About 6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one

6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 110230746) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one
PubChem CID110230746
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one
SMILESCc1cc(C)cc(-c2ccc(CC3CN(C(=O)c4cnc(C)cn4)CCN(C)C3=O)cc2)c1
InChIInChI=1S/C27H30N4O2/c1-18-11-19(2)13-23(12-18)22-7-5-21(6-8-22)14-24-17-31(10-9-30(4)26(24)32)27(33)25-16-28-20(3)15-29-25/h5-8,11-13,15-16,24H,9-10,14,17H2,1-4H3
InChIKeyUWBVQYSNMCMMQL-UHFFFAOYSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92601606
(6S)-1-(5-methylpyrazine-2-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587074
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229850
(6R)-1-(5-methyl-1H-pyrazole-4-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586977
1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230007
(6R)-1-(cyclopentanecarbonyl)-4-methyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608405
(6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 92618985
1-(1-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230047
1-(1-methylimidazole-4-carbonyl)-4-propyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230038
(3,5-dimethylpiperidin-1-yl)-(5-methylpyrazin-2-yl)methanone
CID 42910146
1-methyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 110098404

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one (CID 110230746) is 6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one is Cc1cc(C)cc(-c2ccc(CC3CN(C(=O)c4cnc(C)cn4)CCN(C)C3=O)cc2)c1.
What is the InChIKey of 6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is UWBVQYSNMCMMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-18-11-19(2)13-23(12-18)22-7-5-21(6-8-22)14-24-17-31(10-9-30(4)26(24)32)27(33)25-16-28-20(3)15-29-25/h5-8,11-13,15-16,24H,9-10,14,17H2,1-4H3.
What are the key properties of 6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one?
6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 442.56 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110230746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).