(6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

C27H31N3O3 — CID 92558411

IUPAC(6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccc(-c2ccccc2C[C@@H]2CN(C(=O)CCc3c(C)noc3C)CCNC2=O)cc1
InChIInChI=1S/C27H31N3O3/c1-18-8-10-21(11-9-18)25-7-5-4-6-22(25)16-23-17-30(15-14-28-27(23)32)26(31)13-12-24-19(2)29-33-20(24)3/h4-11,23H,12-17H2,1-3H3,(H,28,32)/t23-/m1/s1
InChIKeyKHHYWNGODZPZGN-HSZRJFAPSA-N
MW445.56 g/mol
LogP4.02
Rot. Bonds6

About (6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one

(6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 92558411) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID92558411
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccc(-c2ccccc2C[C@@H]2CN(C(=O)CCc3c(C)noc3C)CCNC2=O)cc1
InChIInChI=1S/C27H31N3O3/c1-18-8-10-21(11-9-18)25-7-5-4-6-22(25)16-23-17-30(15-14-28-27(23)32)26(31)13-12-24-19(2)29-33-20(24)3/h4-11,23H,12-17H2,1-3H3,(H,28,32)/t23-/m1/s1
InChIKeyKHHYWNGODZPZGN-HSZRJFAPSA-N
XLogP4.02
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558405
(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-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92586569
(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595623
1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230062
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
9-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
CID 146074099
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
(6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92560289
(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92606606
1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230057
(6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92572685

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of (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) is (6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is Cc1ccc(-c2ccccc2C[C@@H]2CN(C(=O)CCc3c(C)noc3C)CCNC2=O)cc1.
What is the InChIKey of (6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is KHHYWNGODZPZGN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18-8-10-21(11-9-18)25-7-5-4-6-22(25)16-23-17-30(15-14-28-27(23)32)26(31)13-12-24-19(2)29-33-20(24)3/h4-11,23H,12-17H2,1-3H3,(H,28,32)/t23-/m1/s1.
What are the key properties of (6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
(6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 445.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92558411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).