1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one

C18H28N4O2 — CID 91058737

IUPAC1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
SMILESCN1CCNC(=O)CC1.O=C1CCN(Cc2ccccc2)CCN1
InChIInChI=1S/C12H16N2O.C6H12N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11;1-8-4-2-6(9)7-3-5-8/h1-5H,6-10H2,(H,13,15);2-5H2,1H3,(H,7,9)
InChIKeyOTPFEZYMPGJYRH-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.45
Rot. Bonds2

About 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one

1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one (PubChem CID 91058737) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
PubChem CID91058737
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
SMILESCN1CCNC(=O)CC1.O=C1CCN(Cc2ccccc2)CCN1
InChIInChI=1S/C12H16N2O.C6H12N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11;1-8-4-2-6(9)7-3-5-8/h1-5H,6-10H2,(H,13,15);2-5H2,1H3,(H,7,9)
InChIKeyOTPFEZYMPGJYRH-UHFFFAOYSA-N
XLogP0.45
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one (CID 91058737) is 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one is CN1CCNC(=O)CC1.O=C1CCN(Cc2ccccc2)CCN1.
What is the InChIKey of 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one?
The InChIKey is OTPFEZYMPGJYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O.C6H12N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11;1-8-4-2-6(9)7-3-5-8/h1-5H,6-10H2,(H,13,15);2-5H2,1H3,(H,7,9).
What are the key properties of 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one?
1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one has a molecular weight of 332.45 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 91058737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).