1-(3-iodobenzoyl)-1,4-diazepan-5-one

C12H13IN2O2 — CID 60707871

IUPAC1-(3-iodobenzoyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccc(I)c2)CCN1
InChIInChI=1S/C12H13IN2O2/c13-10-3-1-2-9(8-10)12(17)15-6-4-11(16)14-5-7-15/h1-3,8H,4-7H2,(H,14,16)
InChIKeyBBVPNQREQQKZMP-UHFFFAOYSA-N
MW344.15 g/mol
LogP1.25
Rot. Bonds1

About 1-(3-iodobenzoyl)-1,4-diazepan-5-one

1-(3-iodobenzoyl)-1,4-diazepan-5-one (PubChem CID 60707871) has the molecular formula C12H13IN2O2 and a molecular weight of 344.15 g/mol. Its IUPAC name is 1-(3-iodobenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-iodobenzoyl)-1,4-diazepan-5-one
PubChem CID60707871
Molecular FormulaC12H13IN2O2
Molecular Weight344.15 g/mol
Exact Mass344.00
IUPAC Name1-(3-iodobenzoyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccc(I)c2)CCN1
InChIInChI=1S/C12H13IN2O2/c13-10-3-1-2-9(8-10)12(17)15-6-4-11(16)14-5-7-15/h1-3,8H,4-7H2,(H,14,16)
InChIKeyBBVPNQREQQKZMP-UHFFFAOYSA-N
XLogP1.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-iodobenzoyl)piperazin-2-one
CID 10381947
N-[3-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]acetamide
CID 62044906
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194
(3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone
CID 79505899
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
CID 63002450
3-iodobenzoic acid;(3-iodophenyl)-morpholin-4-ylmethanone;morpholine
CID 162259871
1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 62045064

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodobenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(3-iodobenzoyl)-1,4-diazepan-5-one (CID 60707871) is 1-(3-iodobenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-iodobenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-iodobenzoyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cccc(I)c2)CCN1.
What is the InChIKey of 1-(3-iodobenzoyl)-1,4-diazepan-5-one?
The InChIKey is BBVPNQREQQKZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2/c13-10-3-1-2-9(8-10)12(17)15-6-4-11(16)14-5-7-15/h1-3,8H,4-7H2,(H,14,16).
What are the key properties of 1-(3-iodobenzoyl)-1,4-diazepan-5-one?
1-(3-iodobenzoyl)-1,4-diazepan-5-one has a molecular weight of 344.15 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodobenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 60707871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).