7-cyclododecyl-1H-1,4-diazepine

C17H28N2 — CID 174840924

IUPAC7-cyclododecyl-1H-1,4-diazepine
SMILESC1=CNC(C2CCCCCCCCCCC2)=CC=N1
InChIInChI=1S/C17H28N2/c1-2-4-6-8-10-16(11-9-7-5-3-1)17-12-13-18-14-15-19-17/h12-16,19H,1-11H2
InChIKeyLWGVQDHOVVUJTH-UHFFFAOYSA-N
MW260.42 g/mol
LogP4.94
Rot. Bonds1

About 7-cyclododecyl-1H-1,4-diazepine

7-cyclododecyl-1H-1,4-diazepine (PubChem CID 174840924) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 7-cyclododecyl-1H-1,4-diazepine.

Molecular Properties

Compound Name7-cyclododecyl-1H-1,4-diazepine
PubChem CID174840924
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Name7-cyclododecyl-1H-1,4-diazepine
SMILESC1=CNC(C2CCCCCCCCCCC2)=CC=N1
InChIInChI=1S/C17H28N2/c1-2-4-6-8-10-16(11-9-7-5-3-1)17-12-13-18-14-15-19-17/h12-16,19H,1-11H2
InChIKeyLWGVQDHOVVUJTH-UHFFFAOYSA-N
XLogP4.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-cyclododecyl-1H-1,4-diazepine?
The IUPAC name of 7-cyclododecyl-1H-1,4-diazepine (CID 174840924) is 7-cyclododecyl-1H-1,4-diazepine.
What is the SMILES notation for 7-cyclododecyl-1H-1,4-diazepine?
The canonical SMILES for 7-cyclododecyl-1H-1,4-diazepine is C1=CNC(C2CCCCCCCCCCC2)=CC=N1.
What is the InChIKey of 7-cyclododecyl-1H-1,4-diazepine?
The InChIKey is LWGVQDHOVVUJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-2-4-6-8-10-16(11-9-7-5-3-1)17-12-13-18-14-15-19-17/h12-16,19H,1-11H2.
What are the key properties of 7-cyclododecyl-1H-1,4-diazepine?
7-cyclododecyl-1H-1,4-diazepine has a molecular weight of 260.42 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclododecyl-1H-1,4-diazepine is sourced from PubChem (CID 174840924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).