7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene

C16H18N6O2 — CID 134454942

IUPAC7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene
SMILESCC(C)(C)c1nc2c3nonc3c(C(C)(C)C)nc2c2nonc12
InChIInChI=1S/C16H18N6O2/c1-15(2,3)13-11-9(19-23-21-11)8-7(17-13)10-12(22-24-20-10)14(18-8)16(4,5)6/h1-6H3
InChIKeyWWLJUJZDYJKUFK-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.30
Rot. Bonds

About 7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene

7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene (PubChem CID 134454942) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene.

Molecular Properties

Compound Name7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene
PubChem CID134454942
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene
SMILESCC(C)(C)c1nc2c3nonc3c(C(C)(C)C)nc2c2nonc12
InChIInChI=1S/C16H18N6O2/c1-15(2,3)13-11-9(19-23-21-11)8-7(17-13)10-12(22-24-20-10)14(18-8)16(4,5)6/h1-6H3
InChIKeyWWLJUJZDYJKUFK-UHFFFAOYSA-N
XLogP3.30
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene?
The IUPAC name of 7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene (CID 134454942) is 7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene.
What is the SMILES notation for 7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene?
The canonical SMILES for 7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene is CC(C)(C)c1nc2c3nonc3c(C(C)(C)C)nc2c2nonc12.
What is the InChIKey of 7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene?
The InChIKey is WWLJUJZDYJKUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-15(2,3)13-11-9(19-23-21-11)8-7(17-13)10-12(22-24-20-10)14(18-8)16(4,5)6/h1-6H3.
What are the key properties of 7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene?
7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene has a molecular weight of 326.36 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-ditert-butyl-4,12-dioxa-3,5,8,11,13,16-hexazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,5,7,10,13,15-heptaene is sourced from PubChem (CID 134454942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).