4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile

C19H18IN3O — CID 55715908

IUPAC4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccccc3I)CC2)cc1
InChIInChI=1S/C19H18IN3O/c20-18-5-2-1-4-17(18)19(24)23-11-3-10-22(12-13-23)16-8-6-15(14-21)7-9-16/h1-2,4-9H,3,10-13H2
InChIKeyHJSVNKICSUNMRI-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.52
Rot. Bonds2

About 4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55715908) has the molecular formula C19H18IN3O and a molecular weight of 431.28 g/mol. Its IUPAC name is 4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55715908
Molecular FormulaC19H18IN3O
Molecular Weight431.28 g/mol
Exact Mass431.05
IUPAC Name4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccccc3I)CC2)cc1
InChIInChI=1S/C19H18IN3O/c20-18-5-2-1-4-17(18)19(24)23-11-3-10-22(12-13-23)16-8-6-15(14-21)7-9-16/h1-2,4-9H,3,10-13H2
InChIKeyHJSVNKICSUNMRI-UHFFFAOYSA-N
XLogP3.52
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
4-[4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720896
(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86877196
4-[4-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720990
4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720784
4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113081066
(4-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030189
4-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839777
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720795
4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55839656
4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548837

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile (CID 55715908) is 4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)c3ccccc3I)CC2)cc1.
What is the InChIKey of 4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is HJSVNKICSUNMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O/c20-18-5-2-1-4-17(18)19(24)23-11-3-10-22(12-13-23)16-8-6-15(14-21)7-9-16/h1-2,4-9H,3,10-13H2.
What are the key properties of 4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 431.28 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55715908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).