1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one

C16H22N2O3 — CID 131960840

IUPAC1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one
SMILESCOCC(C)C(=O)N1CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-12(11-21-2)16(20)18-9-8-17-15(19)10-14(18)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,19)
InChIKeySTSRBXYAJVVLJX-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.36
Rot. Bonds4

About 1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one

1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one (PubChem CID 131960840) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one
PubChem CID131960840
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one
SMILESCOCC(C)C(=O)N1CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-12(11-21-2)16(20)18-9-8-17-15(19)10-14(18)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,19)
InChIKeySTSRBXYAJVVLJX-UHFFFAOYSA-N
XLogP1.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one (CID 131960840) is 1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one is COCC(C)C(=O)N1CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one?
The InChIKey is STSRBXYAJVVLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(11-21-2)16(20)18-9-8-17-15(19)10-14(18)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,19).
What are the key properties of 1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one?
1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one has a molecular weight of 290.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-methylpropanoyl)-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 131960840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).