(7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

C13H22N4O2 — CID 54649853

IUPAC(7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESCC(C)C[C@@H]1COCc2cn(nn2)CCCC(=O)N1
InChIInChI=1S/C13H22N4O2/c1-10(2)6-11-8-19-9-12-7-17(16-15-12)5-3-4-13(18)14-11/h7,10-11H,3-6,8-9H2,1-2H3,(H,14,18)/t11-/m1/s1
InChIKeyXXIIEYJRIARBIR-LLVKDONJSA-N
MW266.34 g/mol
LogP1.12
Rot. Bonds2

About (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

(7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (PubChem CID 54649853) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.

Molecular Properties

Compound Name(7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
PubChem CID54649853
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name(7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESCC(C)C[C@@H]1COCc2cn(nn2)CCCC(=O)N1
InChIInChI=1S/C13H22N4O2/c1-10(2)6-11-8-19-9-12-7-17(16-15-12)5-3-4-13(18)14-11/h7,10-11H,3-6,8-9H2,1-2H3,(H,14,18)/t11-/m1/s1
InChIKeyXXIIEYJRIARBIR-LLVKDONJSA-N
XLogP1.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The IUPAC name of (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (CID 54649853) is (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.
What is the SMILES notation for (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The canonical SMILES for (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is CC(C)C[C@@H]1COCc2cn(nn2)CCCC(=O)N1.
What is the InChIKey of (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The InChIKey is XXIIEYJRIARBIR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-10(2)6-11-8-19-9-12-7-17(16-15-12)5-3-4-13(18)14-11/h7,10-11H,3-6,8-9H2,1-2H3,(H,14,18)/t11-/m1/s1.
What are the key properties of (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
(7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one has a molecular weight of 266.34 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is sourced from PubChem (CID 54649853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).