1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one

C9H17IN2O — CID 131110414

IUPAC1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one
SMILESCC1CC(=O)NCCN1CCCI
InChIInChI=1S/C9H17IN2O/c1-8-7-9(13)11-4-6-12(8)5-2-3-10/h8H,2-7H2,1H3,(H,11,13)
InChIKeyKYVQKOMWXXWSST-UHFFFAOYSA-N
MW296.15 g/mol
LogP1.02
Rot. Bonds3

About 1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one

1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one (PubChem CID 131110414) has the molecular formula C9H17IN2O and a molecular weight of 296.15 g/mol. Its IUPAC name is 1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one
PubChem CID131110414
Molecular FormulaC9H17IN2O
Molecular Weight296.15 g/mol
Exact Mass296.04
IUPAC Name1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one
SMILESCC1CC(=O)NCCN1CCCI
InChIInChI=1S/C9H17IN2O/c1-8-7-9(13)11-4-6-12(8)5-2-3-10/h8H,2-7H2,1H3,(H,11,13)
InChIKeyKYVQKOMWXXWSST-UHFFFAOYSA-N
XLogP1.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one
CID 131247245
1-(3-iodopropyl)-2,4-dimethylpiperazine
CID 126995640
4-(3-aminopropyl)-3-methylpiperazin-2-one
CID 63594919
1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one
CID 142113332
methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate
CID 131131607
4-(2-methyl-3-oxopiperazin-1-yl)butanoic acid
CID 63606812
1-(2-butoxyethyl)-7-methyl-1,4-diazepane-2,5-dione
CID 64883186
(7R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-1,4-diazepan-5-one
CID 97092180
(7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one
CID 124884053
4-methylpiperidin-2-one;propane
CID 142565813
methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate
CID 97062578
4-(2-hydroxyethyl)-5-methyl-1,4-diazepan-2-one
CID 19841685

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one (CID 131110414) is 1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one is CC1CC(=O)NCCN1CCCI.
What is the InChIKey of 1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one?
The InChIKey is KYVQKOMWXXWSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O/c1-8-7-9(13)11-4-6-12(8)5-2-3-10/h8H,2-7H2,1H3,(H,11,13).
What are the key properties of 1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one?
1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one has a molecular weight of 296.15 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodopropyl)-7-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 131110414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).