1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane

C17H24ClIN2 — CID 107639977

IUPAC1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane
SMILESClc1ccc(N2CCCNC(C3CCCCC3)C2)c(I)c1
InChIInChI=1S/C17H24ClIN2/c18-14-7-8-17(15(19)11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h7-8,11,13,16,20H,1-6,9-10,12H2
InChIKeyYWEQPMIIKVVORQ-UHFFFAOYSA-N
MW418.75 g/mol
LogP4.69
Rot. Bonds2

About 1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane

1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane (PubChem CID 107639977) has the molecular formula C17H24ClIN2 and a molecular weight of 418.75 g/mol. Its IUPAC name is 1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane
PubChem CID107639977
Molecular FormulaC17H24ClIN2
Molecular Weight418.75 g/mol
Exact Mass418.07
IUPAC Name1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane
SMILESClc1ccc(N2CCCNC(C3CCCCC3)C2)c(I)c1
InChIInChI=1S/C17H24ClIN2/c18-14-7-8-17(15(19)11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h7-8,11,13,16,20H,1-6,9-10,12H2
InChIKeyYWEQPMIIKVVORQ-UHFFFAOYSA-N
XLogP4.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.75
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane?
The IUPAC name of 1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane (CID 107639977) is 1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane.
What is the SMILES notation for 1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane?
The canonical SMILES for 1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane is Clc1ccc(N2CCCNC(C3CCCCC3)C2)c(I)c1.
What is the InChIKey of 1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane?
The InChIKey is YWEQPMIIKVVORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClIN2/c18-14-7-8-17(15(19)11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h7-8,11,13,16,20H,1-6,9-10,12H2.
What are the key properties of 1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane?
1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane has a molecular weight of 418.75 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-iodophenyl)-3-cyclohexyl-1,4-diazepane is sourced from PubChem (CID 107639977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).