(5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one

C10H16N4O2 — CID 71759886

IUPAC(5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one
SMILESC[C@H]1COCn2nncc2CCCC(=O)N1
InChIInChI=1S/C10H16N4O2/c1-8-6-16-7-14-9(5-11-13-14)3-2-4-10(15)12-8/h5,8H,2-4,6-7H2,1H3,(H,12,15)/t8-/m0/s1
InChIKeyAJGWRXABZXUSSF-QMMMGPOBSA-N
MW224.26 g/mol
LogP0.09
Rot. Bonds

About (5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one

(5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one (PubChem CID 71759886) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is (5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one.

Molecular Properties

Compound Name(5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one
PubChem CID71759886
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name(5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one
SMILESC[C@H]1COCn2nncc2CCCC(=O)N1
InChIInChI=1S/C10H16N4O2/c1-8-6-16-7-14-9(5-11-13-14)3-2-4-10(15)12-8/h5,8H,2-4,6-7H2,1H3,(H,12,15)/t8-/m0/s1
InChIKeyAJGWRXABZXUSSF-QMMMGPOBSA-N
XLogP0.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one?
The IUPAC name of (5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one (CID 71759886) is (5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one.
What is the SMILES notation for (5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one?
The canonical SMILES for (5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one is C[C@H]1COCn2nncc2CCCC(=O)N1.
What is the InChIKey of (5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one?
The InChIKey is AJGWRXABZXUSSF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-8-6-16-7-14-9(5-11-13-14)3-2-4-10(15)12-8/h5,8H,2-4,6-7H2,1H3,(H,12,15)/t8-/m0/s1.
What are the key properties of (5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one?
(5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one has a molecular weight of 224.26 g/mol, XLogP of 0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one is sourced from PubChem (CID 71759886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).