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

C18H28N2O2 — CID 24789468

IUPAC4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C18H28N2O2/c1-15(2)13-19-9-8-18(22)20(11-10-19)17(14-21)12-16-6-4-3-5-7-16/h3-7,15,17,21H,8-14H2,1-2H3/t17-/m0/s1
InChIKeyCYABUMMRRKPXMF-KRWDZBQOSA-N
MW304.43 g/mol
LogP1.78
Rot. Bonds6

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

4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one (PubChem CID 24789468) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one
PubChem CID24789468
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C18H28N2O2/c1-15(2)13-19-9-8-18(22)20(11-10-19)17(14-21)12-16-6-4-3-5-7-16/h3-7,15,17,21H,8-14H2,1-2H3/t17-/m0/s1
InChIKeyCYABUMMRRKPXMF-KRWDZBQOSA-N
XLogP1.78
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.78
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-(2-methylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one (CID 24789468) is 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one is CC(C)CN1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1.
What is the InChIKey of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
The InChIKey is CYABUMMRRKPXMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-15(2)13-19-9-8-18(22)20(11-10-19)17(14-21)12-16-6-4-3-5-7-16/h3-7,15,17,21H,8-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one?
4-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(2-methylpropyl)-1,4-diazepan-5-one has a molecular weight of 304.43 g/mol, XLogP of 1.78, 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-(2-methylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24789468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).