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

C26H30N4O2 — CID 92601606

IUPAC(6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCc1cc(C)cc(-c2ccc(C[C@@H]3CN(C(=O)c4ccnn4C)CCN(C)C3=O)cc2)c1
InChIInChI=1S/C26H30N4O2/c1-18-13-19(2)15-22(14-18)21-7-5-20(6-8-21)16-23-17-30(12-11-28(3)25(23)31)26(32)24-9-10-27-29(24)4/h5-10,13-15,23H,11-12,16-17H2,1-4H3/t23-/m1/s1
InChIKeyZLTHQATZMVCRLC-HSZRJFAPSA-N
MW430.55 g/mol
LogP3.48
Rot. Bonds4

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

(6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 92601606) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
PubChem CID92601606
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
SMILESCc1cc(C)cc(-c2ccc(C[C@@H]3CN(C(=O)c4ccnn4C)CCN(C)C3=O)cc2)c1
InChIInChI=1S/C26H30N4O2/c1-18-13-19(2)15-22(14-18)21-7-5-20(6-8-21)16-23-17-30(12-11-28(3)25(23)31)26(32)24-9-10-27-29(24)4/h5-10,13-15,23H,11-12,16-17H2,1-4H3/t23-/m1/s1
InChIKeyZLTHQATZMVCRLC-HSZRJFAPSA-N
XLogP3.48
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-5-one
CID 110230746
(6S)-1-(2-methylpyrazole-3-carbonyl)-4-prop-2-enyl-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92566250
(6R)-4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591315
4-ethyl-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 110230647
6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230658
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
(6R)-1-(2-methylpyrazole-3-carbonyl)-4-propyl-6-[(3-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587167
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
[(2S)-2-[(4-methoxyphenyl)methyl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 124977955
3-methyl-1-(2-methylpyrazole-3-carbonyl)piperidin-4-one
CID 114499805
(2-methylpyrazol-3-yl)-[(3S)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]methanone
CID 124987374

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one (CID 92601606) is (6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is Cc1cc(C)cc(-c2ccc(C[C@@H]3CN(C(=O)c4ccnn4C)CCN(C)C3=O)cc2)c1.
What is the InChIKey of (6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is ZLTHQATZMVCRLC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-18-13-19(2)15-22(14-18)21-7-5-20(6-8-21)16-23-17-30(12-11-28(3)25(23)31)26(32)24-9-10-27-29(24)4/h5-10,13-15,23H,11-12,16-17H2,1-4H3/t23-/m1/s1.
What are the key properties of (6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one?
(6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 430.55 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[4-(3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 92601606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).