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

C21H26N2O2 — CID 24761301

IUPAC1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](COc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-22-13-12-21(24)23(15-14-22)19(16-18-8-4-2-5-9-18)17-25-20-10-6-3-7-11-20/h2-11,19H,12-17H2,1H3/t19-/m0/s1
InChIKeyUVYBMHHZGLNIFU-IBGZPJMESA-N
MW338.45 g/mol
LogP2.84
Rot. Bonds6

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

1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one (PubChem CID 24761301) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
PubChem CID24761301
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](COc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-22-13-12-21(24)23(15-14-22)19(16-18-8-4-2-5-9-18)17-25-20-10-6-3-7-11-20/h2-11,19H,12-17H2,1H3/t19-/m0/s1
InChIKeyUVYBMHHZGLNIFU-IBGZPJMESA-N
XLogP2.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one (CID 24761301) is 1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one is CN1CCC(=O)N([C@H](COc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of 1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The InChIKey is UVYBMHHZGLNIFU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O2/c1-22-13-12-21(24)23(15-14-22)19(16-18-8-4-2-5-9-18)17-25-20-10-6-3-7-11-20/h2-11,19H,12-17H2,1H3/t19-/m0/s1.
What are the key properties of 1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one has a molecular weight of 338.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S)-1-phenoxy-3-phenylpropan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).