3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione

C14H15IN2O2 — CID 64962833

IUPAC3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(c2cccc(I)c2)C(=O)C(C2CC2)N1
InChIInChI=1S/C14H15IN2O2/c15-10-2-1-3-11(8-10)17-7-6-12(18)16-13(14(17)19)9-4-5-9/h1-3,8-9,13H,4-7H2,(H,16,18)
InChIKeyMXIJHBVDYQASGF-UHFFFAOYSA-N
MW370.19 g/mol
LogP1.92
Rot. Bonds2

About 3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione

3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione (PubChem CID 64962833) has the molecular formula C14H15IN2O2 and a molecular weight of 370.19 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione
PubChem CID64962833
Molecular FormulaC14H15IN2O2
Molecular Weight370.19 g/mol
Exact Mass370.02
IUPAC Name3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(c2cccc(I)c2)C(=O)C(C2CC2)N1
InChIInChI=1S/C14H15IN2O2/c15-10-2-1-3-11(8-10)17-7-6-12(18)16-13(14(17)19)9-4-5-9/h1-3,8-9,13H,4-7H2,(H,16,18)
InChIKeyMXIJHBVDYQASGF-UHFFFAOYSA-N
XLogP1.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 51.92
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

3-cyclopropyl-1-phenyl-1,4-diazepane-2,5-dione
CID 64958816
1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64962688
1-(3-chloro-4-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 64961674
1-(4-bromophenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 64962398
3-bromo-1-(3-iodophenyl)pyrrolidin-2-one
CID 63788398
2-(3-iodophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79931743
1-(3-chlorophenyl)-3-cyclopropylpiperazine-2,5-dione
CID 64961221
3-cyclopropyl-1-(4-propylphenyl)-1,4-diazepane-2,5-dione
CID 64960791
1-(3-bromo-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 107640139
3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione
CID 64970134
1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64959166
3-propan-2-yl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959975

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione (CID 64962833) is 3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione is O=C1CCN(c2cccc(I)c2)C(=O)C(C2CC2)N1.
What is the InChIKey of 3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione?
The InChIKey is MXIJHBVDYQASGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O2/c15-10-2-1-3-11(8-10)17-7-6-12(18)16-13(14(17)19)9-4-5-9/h1-3,8-9,13H,4-7H2,(H,16,18).
What are the key properties of 3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione has a molecular weight of 370.19 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3-iodophenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64962833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).