(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C13H17IN2O2 — CID 103600079

IUPAC(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(I)ccc2O)CC1
InChIInChI=1S/C13H17IN2O2/c1-15-5-2-6-16(8-7-15)13(18)11-9-10(14)3-4-12(11)17/h3-4,9,17H,2,5-8H2,1H3
InChIKeyFXNYWIUUXBQZFM-UHFFFAOYSA-N
MW360.20 g/mol
LogP1.77
Rot. Bonds1

About (2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 103600079) has the molecular formula C13H17IN2O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is (2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID103600079
Molecular FormulaC13H17IN2O2
Molecular Weight360.20 g/mol
Exact Mass360.03
IUPAC Name(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(I)ccc2O)CC1
InChIInChI=1S/C13H17IN2O2/c1-15-5-2-6-16(8-7-15)13(18)11-9-10(14)3-4-12(11)17/h3-4,9,17H,2,5-8H2,1H3
InChIKeyFXNYWIUUXBQZFM-UHFFFAOYSA-N
XLogP1.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 51.77
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

(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate
CID 31121968
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769373
(2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 103606815
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-hydroxy-5-iodophenyl)methanone
CID 113254875
(2-hydroxy-5-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107732049
[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732597
(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446
[(3S)-3-aminopyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732190

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 103600079) is (2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cc(I)ccc2O)CC1.
What is the InChIKey of (2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is FXNYWIUUXBQZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O2/c1-15-5-2-6-16(8-7-15)13(18)11-9-10(14)3-4-12(11)17/h3-4,9,17H,2,5-8H2,1H3.
What are the key properties of (2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 360.20 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 103600079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).