1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane

C18H30N2 — CID 64941689

IUPAC1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane
SMILESC1CNC(C2CC2)CN(C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C18H30N2/c1-4-19-17(16-2-3-16)12-20(5-1)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-17,19H,1-12H2
InChIKeyDWJIKYNRIVRPHL-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.03
Rot. Bonds2

About 1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane

1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane (PubChem CID 64941689) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane
PubChem CID64941689
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane
SMILESC1CNC(C2CC2)CN(C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C18H30N2/c1-4-19-17(16-2-3-16)12-20(5-1)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-17,19H,1-12H2
InChIKeyDWJIKYNRIVRPHL-UHFFFAOYSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane?
The IUPAC name of 1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane (CID 64941689) is 1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane.
What is the SMILES notation for 1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane?
The canonical SMILES for 1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane is C1CNC(C2CC2)CN(C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane?
The InChIKey is DWJIKYNRIVRPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-4-19-17(16-2-3-16)12-20(5-1)18-9-13-6-14(10-18)8-15(7-13)11-18/h13-17,19H,1-12H2.
What are the key properties of 1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane?
1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane has a molecular weight of 274.45 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-cyclopropyl-1,4-diazepane is sourced from PubChem (CID 64941689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).