(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

C28H30N2O3 — CID 92595623

IUPAC(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CCC(=O)N2CCNC(=O)[C@@H](Cc3ccccc3-c3ccccc3)C2)cc1
InChIInChI=1S/C28H30N2O3/c1-33-25-14-11-21(12-15-25)13-16-27(31)30-18-17-29-28(32)24(20-30)19-23-9-5-6-10-26(23)22-7-3-2-4-8-22/h2-12,14-15,24H,13,16-20H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyFLFAEXZMDLZJHW-DEOSSOPVSA-N
MW442.56 g/mol
LogP4.11
Rot. Bonds7

About (6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92595623) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92595623
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CCC(=O)N2CCNC(=O)[C@@H](Cc3ccccc3-c3ccccc3)C2)cc1
InChIInChI=1S/C28H30N2O3/c1-33-25-14-11-21(12-15-25)13-16-27(31)30-18-17-29-28(32)24(20-30)19-23-9-5-6-10-26(23)22-7-3-2-4-8-22/h2-12,14-15,24H,13,16-20H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyFLFAEXZMDLZJHW-DEOSSOPVSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)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-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92586569
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92552183
(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562187
(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92606606
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 95850745
(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558405
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229956
(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92594502

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 92595623) is (6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is COc1ccc(CCC(=O)N2CCNC(=O)[C@@H](Cc3ccccc3-c3ccccc3)C2)cc1.
What is the InChIKey of (6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is FLFAEXZMDLZJHW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-33-25-14-11-21(12-15-25)13-16-27(31)30-18-17-29-28(32)24(20-30)19-23-9-5-6-10-26(23)22-7-3-2-4-8-22/h2-12,14-15,24H,13,16-20H2,1H3,(H,29,32)/t24-/m0/s1.
What are the key properties of (6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 442.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92595623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).