5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one

C21H32N2O3 — CID 170094904

IUPAC5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one
SMILESO=C1OCCCN2CCCN(CCCCCCOc3cccc1c3)CC2
InChIInChI=1S/C21H32N2O3/c24-21-19-8-5-9-20(18-19)25-16-4-2-1-3-10-22-11-6-12-23(15-14-22)13-7-17-26-21/h5,8-9,18H,1-4,6-7,10-17H2
InChIKeyCLYKYEYMXKYGEX-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.19
Rot. Bonds

About 5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one

5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one (PubChem CID 170094904) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one.

Molecular Properties

Compound Name5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one
PubChem CID170094904
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one
SMILESO=C1OCCCN2CCCN(CCCCCCOc3cccc1c3)CC2
InChIInChI=1S/C21H32N2O3/c24-21-19-8-5-9-20(18-19)25-16-4-2-1-3-10-22-11-6-12-23(15-14-22)13-7-17-26-21/h5,8-9,18H,1-4,6-7,10-17H2
InChIKeyCLYKYEYMXKYGEX-UHFFFAOYSA-N
XLogP3.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one?
The IUPAC name of 5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one (CID 170094904) is 5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one.
What is the SMILES notation for 5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one?
The canonical SMILES for 5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one is O=C1OCCCN2CCCN(CCCCCCOc3cccc1c3)CC2.
What is the InChIKey of 5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one?
The InChIKey is CLYKYEYMXKYGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c24-21-19-8-5-9-20(18-19)25-16-4-2-1-3-10-22-11-6-12-23(15-14-22)13-7-17-26-21/h5,8-9,18H,1-4,6-7,10-17H2.
What are the key properties of 5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one?
5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one has a molecular weight of 360.50 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dioxa-1,19-diazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-6-one is sourced from PubChem (CID 170094904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).