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

C21H34N2O2 — CID 24761262

IUPAC1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESCCCCCCCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C21H34N2O2/c1-2-3-4-5-9-13-22-14-12-21(25)23(16-15-22)20(18-24)17-19-10-7-6-8-11-19/h6-8,10-11,20,24H,2-5,9,12-18H2,1H3/t20-/m0/s1
InChIKeyRMYZFVAOIVUOKB-FQEVSTJZSA-N
MW346.51 g/mol
LogP3.09
Rot. Bonds10

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

1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one (PubChem CID 24761262) has the molecular formula C21H34N2O2 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
PubChem CID24761262
Molecular FormulaC21H34N2O2
Molecular Weight346.51 g/mol
Exact Mass346.26
IUPAC Name1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESCCCCCCCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C21H34N2O2/c1-2-3-4-5-9-13-22-14-12-21(25)23(16-15-22)20(18-24)17-19-10-7-6-8-11-19/h6-8,10-11,20,24H,2-5,9,12-18H2,1H3/t20-/m0/s1
InChIKeyRMYZFVAOIVUOKB-FQEVSTJZSA-N
XLogP3.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one (CID 24761262) is 1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one is CCCCCCCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1.
What is the InChIKey of 1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The InChIKey is RMYZFVAOIVUOKB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-2-3-4-5-9-13-22-14-12-21(25)23(16-15-22)20(18-24)17-19-10-7-6-8-11-19/h6-8,10-11,20,24H,2-5,9,12-18H2,1H3/t20-/m0/s1.
What are the key properties of 1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one has a molecular weight of 346.51 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).