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

C17H26N2O2 — CID 24761274

IUPAC4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2/c1-2-9-18-10-8-17(21)19(12-11-18)16(14-20)13-15-6-4-3-5-7-15/h3-7,16,20H,2,8-14H2,1H3/t16-/m0/s1
InChIKeyBQSZVIUZFAAYTD-INIZCTEOSA-N
MW290.41 g/mol
LogP1.53
Rot. Bonds6

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

4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one (PubChem CID 24761274) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
PubChem CID24761274
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2/c1-2-9-18-10-8-17(21)19(12-11-18)16(14-20)13-15-6-4-3-5-7-15/h3-7,16,20H,2,8-14H2,1H3/t16-/m0/s1
InChIKeyBQSZVIUZFAAYTD-INIZCTEOSA-N
XLogP1.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one (CID 24761274) is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one is CCCN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1.
What is the InChIKey of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one?
The InChIKey is BQSZVIUZFAAYTD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-9-18-10-8-17(21)19(12-11-18)16(14-20)13-15-6-4-3-5-7-15/h3-7,16,20H,2,8-14H2,1H3/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one?
4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one has a molecular weight of 290.41 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 24761274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).