1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one

C10H18N2O — CID 131247245

IUPAC1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one
SMILESC/C=C/CN1CCNC(=O)CC1C
InChIInChI=1S/C10H18N2O/c1-3-4-6-12-7-5-11-10(13)8-9(12)2/h3-4,9H,5-8H2,1-2H3,(H,11,13)/b4-3+
InChIKeyBDWXWJAALXNOAB-ONEGZZNKSA-N
MW182.27 g/mol
LogP0.77
Rot. Bonds2

About 1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one

1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one (PubChem CID 131247245) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one
PubChem CID131247245
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one
SMILESC/C=C/CN1CCNC(=O)CC1C
InChIInChI=1S/C10H18N2O/c1-3-4-6-12-7-5-11-10(13)8-9(12)2/h3-4,9H,5-8H2,1-2H3,(H,11,13)/b4-3+
InChIKeyBDWXWJAALXNOAB-ONEGZZNKSA-N
XLogP0.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one
CID 131110414
1-[(E)-but-2-enyl]-5-oxopiperazine-2-carboxylic acid
CID 107439980
methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate
CID 131131607
4-[(E)-but-2-enyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 130581238
4-[(E)-3-chloroprop-2-enyl]-3-ethylpiperazin-2-one
CID 131234767
3-cyclopropyl-3,7-dimethyl-1-(3-methylbut-2-enyl)-1,4-diazepane-2,5-dione
CID 107902490
7-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 167823776
(3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
CID 67707753
1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one
CID 142113332
1-but-2-enyl-N,N-dimethylpiperazine-2-carboxamide
CID 77100640
1-[(E)-but-2-enyl]-3-cyclopropyl-6-methylpiperazine-2,5-dione
CID 107898373
(7R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-1,4-diazepan-5-one
CID 97092180

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one (CID 131247245) is 1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one is C/C=C/CN1CCNC(=O)CC1C.
What is the InChIKey of 1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one?
The InChIKey is BDWXWJAALXNOAB-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-4-6-12-7-5-11-10(13)8-9(12)2/h3-4,9H,5-8H2,1-2H3,(H,11,13)/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one?
1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one has a molecular weight of 182.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 131247245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).