6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

C18H26N2O3 — CID 118738678

IUPAC6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCC(C)CC(=O)N1CC(=O)N(CCc2ccccc2)CC(O)C1
InChIInChI=1S/C18H26N2O3/c1-14(2)10-17(22)20-12-16(21)11-19(18(23)13-20)9-8-15-6-4-3-5-7-15/h3-7,14,16,21H,8-13H2,1-2H3
InChIKeyCOICJWYUDIZQOT-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.31
Rot. Bonds5

About 6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one (PubChem CID 118738678) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
PubChem CID118738678
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCC(C)CC(=O)N1CC(=O)N(CCc2ccccc2)CC(O)C1
InChIInChI=1S/C18H26N2O3/c1-14(2)10-17(22)20-12-16(21)11-19(18(23)13-20)9-8-15-6-4-3-5-7-15/h3-7,14,16,21H,8-13H2,1-2H3
InChIKeyCOICJWYUDIZQOT-UHFFFAOYSA-N
XLogP1.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The IUPAC name of 6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one (CID 118738678) is 6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one is CC(C)CC(=O)N1CC(=O)N(CCc2ccccc2)CC(O)C1.
What is the InChIKey of 6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The InChIKey is COICJWYUDIZQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(2)10-17(22)20-12-16(21)11-19(18(23)13-20)9-8-15-6-4-3-5-7-15/h3-7,14,16,21H,8-13H2,1-2H3.
What are the key properties of 6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one has a molecular weight of 318.42 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-(3-methylbutanoyl)-1-(2-phenylethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).