1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one

C23H30N2O4 — CID 24761255

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30N2O4/c1-28-21-9-8-19(15-22(21)29-2)16-24-11-10-23(27)25(13-12-24)20(17-26)14-18-6-4-3-5-7-18/h3-9,15,20,26H,10-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyZQZNHDTVMRUDMO-FQEVSTJZSA-N
MW398.50 g/mol
LogP2.34
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one

1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one (PubChem CID 24761255) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
PubChem CID24761255
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30N2O4/c1-28-21-9-8-19(15-22(21)29-2)16-24-11-10-23(27)25(13-12-24)20(17-26)14-18-6-4-3-5-7-18/h3-9,15,20,26H,10-14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyZQZNHDTVMRUDMO-FQEVSTJZSA-N
XLogP2.34
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one with MolForge

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
1-benzyl-4-[(1S)-2-hydroxy-1-phenylethyl]-1,4-diazepan-5-one
CID 24761280
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
1-(2-methylpropyl)-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
CID 24761293
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30622733
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one (CID 24761255) is 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one is COc1ccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The InChIKey is ZQZNHDTVMRUDMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-28-21-9-8-19(15-22(21)29-2)16-24-11-10-23(27)25(13-12-24)20(17-26)14-18-6-4-3-5-7-18/h3-9,15,20,26H,10-14,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one has a molecular weight of 398.50 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).