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

C22H28N2O3 — CID 24761266

IUPAC4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O3/c1-27-21-9-7-19(8-10-21)16-23-12-11-22(26)24(14-13-23)20(17-25)15-18-5-3-2-4-6-18/h2-10,20,25H,11-17H2,1H3/t20-/m0/s1
InChIKeyGBYCQBAMRCNVBW-FQEVSTJZSA-N
MW368.48 g/mol
LogP2.33
Rot. Bonds7

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

4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 24761266) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID24761266
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O3/c1-27-21-9-7-19(8-10-21)16-23-12-11-22(26)24(14-13-23)20(17-25)15-18-5-3-2-4-6-18/h2-10,20,25H,11-17H2,1H3/t20-/m0/s1
InChIKeyGBYCQBAMRCNVBW-FQEVSTJZSA-N
XLogP2.33
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (CID 24761266) is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is COc1ccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is GBYCQBAMRCNVBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-27-21-9-7-19(8-10-21)16-23-12-11-22(26)24(14-13-23)20(17-25)15-18-5-3-2-4-6-18/h2-10,20,25H,11-17H2,1H3/t20-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 368.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).