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

C28H30N2O3 — CID 92562187

IUPAC(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CC(=O)N2CCNC(=O)[C@H](Cc3cccc(-c4ccccc4C)c3)C2)cc1
InChIInChI=1S/C28H30N2O3/c1-20-6-3-4-9-26(20)23-8-5-7-22(16-23)17-24-19-30(15-14-29-28(24)32)27(31)18-21-10-12-25(33-2)13-11-21/h3-13,16,24H,14-15,17-19H2,1-2H3,(H,29,32)/t24-/m1/s1
InChIKeyYZIOSBOMKZOIFF-XMMPIXPASA-N
MW442.56 g/mol
LogP4.03
Rot. Bonds6

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

(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 92562187) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID92562187
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CC(=O)N2CCNC(=O)[C@H](Cc3cccc(-c4ccccc4C)c3)C2)cc1
InChIInChI=1S/C28H30N2O3/c1-20-6-3-4-9-26(20)23-8-5-7-22(16-23)17-24-19-30(15-14-29-28(24)32)27(31)18-21-10-12-25(33-2)13-11-21/h3-13,16,24H,14-15,17-19H2,1-2H3,(H,29,32)/t24-/m1/s1
InChIKeyYZIOSBOMKZOIFF-XMMPIXPASA-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

6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229956
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 92599382
(6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562194
(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595623
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229955
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 95850745
6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 110229426
1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230383
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 92562187) is (6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is COc1ccc(CC(=O)N2CCNC(=O)[C@H](Cc3cccc(-c4ccccc4C)c3)C2)cc1.
What is the InChIKey of (6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is YZIOSBOMKZOIFF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20-6-3-4-9-26(20)23-8-5-7-22(16-23)17-24-19-30(15-14-29-28(24)32)27(31)18-21-10-12-25(33-2)13-11-21/h3-13,16,24H,14-15,17-19H2,1-2H3,(H,29,32)/t24-/m1/s1.
What are the key properties of (6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one?
(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-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 (6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92562187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).