3,5,7-tritert-butyl-4H-diazepine

C17H30N2 — CID 12575528

IUPAC3,5,7-tritert-butyl-4H-diazepine
SMILESCC(C)(C)C1=CC(C(C)(C)C)=NN=C(C(C)(C)C)C1
InChIInChI=1S/C17H30N2/c1-15(2,3)12-10-13(16(4,5)6)18-19-14(11-12)17(7,8)9/h10H,11H2,1-9H3
InChIKeyGSCPOXPKRNIROV-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.25
Rot. Bonds

About 3,5,7-tritert-butyl-4H-diazepine

3,5,7-tritert-butyl-4H-diazepine (PubChem CID 12575528) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 3,5,7-tritert-butyl-4H-diazepine.

Molecular Properties

Compound Name3,5,7-tritert-butyl-4H-diazepine
PubChem CID12575528
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name3,5,7-tritert-butyl-4H-diazepine
SMILESCC(C)(C)C1=CC(C(C)(C)C)=NN=C(C(C)(C)C)C1
InChIInChI=1S/C17H30N2/c1-15(2,3)12-10-13(16(4,5)6)18-19-14(11-12)17(7,8)9/h10H,11H2,1-9H3
InChIKeyGSCPOXPKRNIROV-UHFFFAOYSA-N
XLogP5.25
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-tritert-butyl-4H-diazepine?
The IUPAC name of 3,5,7-tritert-butyl-4H-diazepine (CID 12575528) is 3,5,7-tritert-butyl-4H-diazepine.
What is the SMILES notation for 3,5,7-tritert-butyl-4H-diazepine?
The canonical SMILES for 3,5,7-tritert-butyl-4H-diazepine is CC(C)(C)C1=CC(C(C)(C)C)=NN=C(C(C)(C)C)C1.
What is the InChIKey of 3,5,7-tritert-butyl-4H-diazepine?
The InChIKey is GSCPOXPKRNIROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-15(2,3)12-10-13(16(4,5)6)18-19-14(11-12)17(7,8)9/h10H,11H2,1-9H3.
What are the key properties of 3,5,7-tritert-butyl-4H-diazepine?
3,5,7-tritert-butyl-4H-diazepine has a molecular weight of 262.44 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-tritert-butyl-4H-diazepine is sourced from PubChem (CID 12575528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).