(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

C24H30N2O2 — CID 92558405

IUPAC(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccc(-c2ccccc2C[C@H]2CN(C(=O)CC(C)C)CCNC2=O)cc1
InChIInChI=1S/C24H30N2O2/c1-17(2)14-23(27)26-13-12-25-24(28)21(16-26)15-20-6-4-5-7-22(20)19-10-8-18(3)9-11-19/h4-11,17,21H,12-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyOIBMJROAGMJZOP-NRFANRHFSA-N
MW378.52 g/mol
LogP3.83
Rot. Bonds5

About (6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 92558405) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID92558405
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccc(-c2ccccc2C[C@H]2CN(C(=O)CC(C)C)CCNC2=O)cc1
InChIInChI=1S/C24H30N2O2/c1-17(2)14-23(27)26-13-12-25-24(28)21(16-26)15-20-6-4-5-7-22(20)19-10-8-18(3)9-11-19/h4-11,17,21H,12-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyOIBMJROAGMJZOP-NRFANRHFSA-N
XLogP3.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558423
(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92552183
(6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558411
(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92586569
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
1-(2-piperidin-1-ylpropanoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230056
(6S)-1-[(2R)-2-piperidin-1-ylpropanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92551309
(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595623
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230062

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 92558405) is (6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is Cc1ccc(-c2ccccc2C[C@H]2CN(C(=O)CC(C)C)CCNC2=O)cc1.
What is the InChIKey of (6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is OIBMJROAGMJZOP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-17(2)14-23(27)26-13-12-25-24(28)21(16-26)15-20-6-4-5-7-22(20)19-10-8-18(3)9-11-19/h4-11,17,21H,12-16H2,1-3H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 378.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92558405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).