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

C13H16BrIN2O — CID 78769373

IUPAC(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(Br)ccc2I)CC1
InChIInChI=1S/C13H16BrIN2O/c1-16-5-2-6-17(8-7-16)13(18)11-9-10(14)3-4-12(11)15/h3-4,9H,2,5-8H2,1H3
InChIKeyPXMRZSDTPWKFLH-UHFFFAOYSA-N
MW423.09 g/mol
LogP2.83
Rot. Bonds1

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

(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78769373) has the molecular formula C13H16BrIN2O and a molecular weight of 423.09 g/mol. Its IUPAC name is (5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78769373
Molecular FormulaC13H16BrIN2O
Molecular Weight423.09 g/mol
Exact Mass421.95
IUPAC Name(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(Br)ccc2I)CC1
InChIInChI=1S/C13H16BrIN2O/c1-16-5-2-6-17(8-7-16)13(18)11-9-10(14)3-4-12(11)15/h3-4,9H,2,5-8H2,1H3
InChIKeyPXMRZSDTPWKFLH-UHFFFAOYSA-N
XLogP2.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.09
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
CID 113265244
(5-bromo-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43391591
(5-bromo-2-iodophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 113232778
(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103600079
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103806414
3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide
CID 47047817
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807105
(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029701
(5-bromo-2-iodophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103602631
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78769373) is (5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cc(Br)ccc2I)CC1.
What is the InChIKey of (5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is PXMRZSDTPWKFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrIN2O/c1-16-5-2-6-17(8-7-16)13(18)11-9-10(14)3-4-12(11)15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of (5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 423.09 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78769373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).