2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one

C14H20N2O — CID 175769649

IUPAC2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one
SMILESO=C1CNc2cccc(c2)CCCCCCN1
InChIInChI=1S/C14H20N2O/c17-14-11-16-13-8-5-7-12(10-13)6-3-1-2-4-9-15-14/h5,7-8,10,16H,1-4,6,9,11H2,(H,15,17)
InChIKeyRMEIHDTWOIZSQQ-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.33
Rot. Bonds

About 2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one

2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one (PubChem CID 175769649) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one.

Molecular Properties

Compound Name2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one
PubChem CID175769649
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one
SMILESO=C1CNc2cccc(c2)CCCCCCN1
InChIInChI=1S/C14H20N2O/c17-14-11-16-13-8-5-7-12(10-13)6-3-1-2-4-9-15-14/h5,7-8,10,16H,1-4,6,9,11H2,(H,15,17)
InChIKeyRMEIHDTWOIZSQQ-UHFFFAOYSA-N
XLogP2.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 23394425
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CID 69345266
magnesium azepan-2-one
CID 18987030
1,4-diazacyclotetradecan-2-one
CID 20610183
azepan-2-one;pyrrolidin-2-one
CID 22023756
bis(azepan-2-one);dihydrochloride
CID 158190902
CID 70405773
CID 70405773
CID 175204372
CID 175204372

Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one?
The IUPAC name of 2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one (CID 175769649) is 2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one.
What is the SMILES notation for 2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one?
The canonical SMILES for 2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one is O=C1CNc2cccc(c2)CCCCCCN1.
What is the InChIKey of 2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one?
The InChIKey is RMEIHDTWOIZSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c17-14-11-16-13-8-5-7-12(10-13)6-3-1-2-4-9-15-14/h5,7-8,10,16H,1-4,6,9,11H2,(H,15,17).
What are the key properties of 2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one?
2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one has a molecular weight of 232.33 g/mol, XLogP of 2.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one is sourced from PubChem (CID 175769649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).