4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one

C13H15IN2O3 — CID 102978212

IUPAC4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2ccc(I)c(O)c2)CC1=O
InChIInChI=1S/C13H15IN2O3/c1-15-5-2-6-16(8-12(15)18)13(19)9-3-4-10(14)11(17)7-9/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyFUNGHHXVDQBPOX-UHFFFAOYSA-N
MW374.18 g/mol
LogP1.30
Rot. Bonds1

About 4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one

4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102978212) has the molecular formula C13H15IN2O3 and a molecular weight of 374.18 g/mol. Its IUPAC name is 4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102978212
Molecular FormulaC13H15IN2O3
Molecular Weight374.18 g/mol
Exact Mass374.01
IUPAC Name4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2ccc(I)c(O)c2)CC1=O
InChIInChI=1S/C13H15IN2O3/c1-15-5-2-6-16(8-12(15)18)13(19)9-3-4-10(14)11(17)7-9/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyFUNGHHXVDQBPOX-UHFFFAOYSA-N
XLogP1.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-4-iodophenyl)-pyrrolidin-1-ylmethanone
CID 104627285
4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888114
4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847827
4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847803
4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 102891640
(3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 104628330
4-(2,3-dihydro-1H-indole-6-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888861
4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102889204
4-[4-(ethylamino)benzoyl]-1-methyl-1,4-diazepan-2-one
CID 102892418
4-(2-hydrazinylpyridine-4-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102892680
1-methyl-4-[4-(propylamino)benzoyl]-1,4-diazepan-2-one
CID 102892326
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 113434754

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one (CID 102978212) is 4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2ccc(I)c(O)c2)CC1=O.
What is the InChIKey of 4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is FUNGHHXVDQBPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O3/c1-15-5-2-6-16(8-12(15)18)13(19)9-3-4-10(14)11(17)7-9/h3-4,7,17H,2,5-6,8H2,1H3.
What are the key properties of 4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one?
4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 374.18 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102978212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).