(3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one

C17H24N2O — CID 101400822

IUPAC(3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one
SMILESC=CCC[C@@H]1C[C@H](Cc2ccccc2)NC(=O)[C@H](C)N1
InChIInChI=1S/C17H24N2O/c1-3-4-10-15-12-16(19-17(20)13(2)18-15)11-14-8-6-5-7-9-14/h3,5-9,13,15-16,18H,1,4,10-12H2,2H3,(H,19,20)/t13-,15+,16-/m0/s1
InChIKeyAKNOYOCJVXBAAK-IMJJTQAJSA-N
MW272.39 g/mol
LogP2.43
Rot. Bonds5

About (3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one

(3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one (PubChem CID 101400822) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one
PubChem CID101400822
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one
SMILESC=CCC[C@@H]1C[C@H](Cc2ccccc2)NC(=O)[C@H](C)N1
InChIInChI=1S/C17H24N2O/c1-3-4-10-15-12-16(19-17(20)13(2)18-15)11-14-8-6-5-7-9-14/h3,5-9,13,15-16,18H,1,4,10-12H2,2H3,(H,19,20)/t13-,15+,16-/m0/s1
InChIKeyAKNOYOCJVXBAAK-IMJJTQAJSA-N
XLogP2.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one (CID 101400822) is (3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one is C=CCC[C@@H]1C[C@H](Cc2ccccc2)NC(=O)[C@H](C)N1.
What is the InChIKey of (3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one?
The InChIKey is AKNOYOCJVXBAAK-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-4-10-15-12-16(19-17(20)13(2)18-15)11-14-8-6-5-7-9-14/h3,5-9,13,15-16,18H,1,4,10-12H2,2H3,(H,19,20)/t13-,15+,16-/m0/s1.
What are the key properties of (3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one?
(3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one has a molecular weight of 272.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7S)-7-benzyl-5-but-3-enyl-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 101400822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).