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

C28H30N2O3 — CID 110229426

IUPAC6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
SMILESCOc1ccccc1-c1ccccc1CC1CN(C(=O)Cc2cccc(C)c2)CCNC1=O
InChIInChI=1S/C28H30N2O3/c1-20-8-7-9-21(16-20)17-27(31)30-15-14-29-28(32)23(19-30)18-22-10-3-4-11-24(22)25-12-5-6-13-26(25)33-2/h3-13,16,23H,14-15,17-19H2,1-2H3,(H,29,32)
InChIKeyGAWTXJVRMVJNIU-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.03
Rot. Bonds6

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

6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one (PubChem CID 110229426) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
PubChem CID110229426
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
SMILESCOc1ccccc1-c1ccccc1CC1CN(C(=O)Cc2cccc(C)c2)CCNC1=O
InChIInChI=1S/C28H30N2O3/c1-20-8-7-9-21(16-20)17-27(31)30-15-14-29-28(32)23(19-30)18-22-10-3-4-11-24(22)25-12-5-6-13-26(25)33-2/h3-13,16,23H,14-15,17-19H2,1-2H3,(H,29,32)
InChIKeyGAWTXJVRMVJNIU-UHFFFAOYSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110229417
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110229421
1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230183
(6S)-1-[2-(4-methoxy-3-methylphenyl)acetyl]-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92602194
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229955
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 110229970
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562187
(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 92599382

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one (CID 110229426) is 6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one is COc1ccccc1-c1ccccc1CC1CN(C(=O)Cc2cccc(C)c2)CCNC1=O.
What is the InChIKey of 6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one?
The InChIKey is GAWTXJVRMVJNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20-8-7-9-21(16-20)17-27(31)30-15-14-29-28(32)23(19-30)18-22-10-3-4-11-24(22)25-12-5-6-13-26(25)33-2/h3-13,16,23H,14-15,17-19H2,1-2H3,(H,29,32).
What are the key properties of 6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one?
6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one has a molecular weight of 442.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110229426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).