1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one

C18H28N2O2 — CID 24761339

IUPAC1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](COc1ccccc1)N1CCN(C)CCC1=O
InChIInChI=1S/C18H28N2O2/c1-15(2)13-16(14-22-17-7-5-4-6-8-17)20-12-11-19(3)10-9-18(20)21/h4-8,15-16H,9-14H2,1-3H3/t16-/m0/s1
InChIKeyKWEWFGGCALSKFA-INIZCTEOSA-N
MW304.43 g/mol
LogP2.64
Rot. Bonds6

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

1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one (PubChem CID 24761339) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one
PubChem CID24761339
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](COc1ccccc1)N1CCN(C)CCC1=O
InChIInChI=1S/C18H28N2O2/c1-15(2)13-16(14-22-17-7-5-4-6-8-17)20-12-11-19(3)10-9-18(20)21/h4-8,15-16H,9-14H2,1-3H3/t16-/m0/s1
InChIKeyKWEWFGGCALSKFA-INIZCTEOSA-N
XLogP2.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.64
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)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one (CID 24761339) is 1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one is CC(C)C[C@@H](COc1ccccc1)N1CCN(C)CCC1=O.
What is the InChIKey of 1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one?
The InChIKey is KWEWFGGCALSKFA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-15(2)13-16(14-22-17-7-5-4-6-8-17)20-12-11-19(3)10-9-18(20)21/h4-8,15-16H,9-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one?
1-methyl-4-[(2S)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one has a molecular weight of 304.43 g/mol, XLogP of 2.64, 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)-4-methyl-1-phenoxypentan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).