(4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one

C13H20N4O2 — CID 71758894

IUPAC(4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one
SMILESC=C(C)C[C@H]1CCn2nncc2COCCNC1=O
InChIInChI=1S/C13H20N4O2/c1-10(2)7-11-3-5-17-12(8-15-16-17)9-19-6-4-14-13(11)18/h8,11H,1,3-7,9H2,2H3,(H,14,18)/t11-/m1/s1
InChIKeyJJXYNIVRROWAQO-LLVKDONJSA-N
MW264.33 g/mol
LogP0.90
Rot. Bonds2

About (4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one

(4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one (PubChem CID 71758894) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one.

Molecular Properties

Compound Name(4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one
PubChem CID71758894
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one
SMILESC=C(C)C[C@H]1CCn2nncc2COCCNC1=O
InChIInChI=1S/C13H20N4O2/c1-10(2)7-11-3-5-17-12(8-15-16-17)9-19-6-4-14-13(11)18/h8,11H,1,3-7,9H2,2H3,(H,14,18)/t11-/m1/s1
InChIKeyJJXYNIVRROWAQO-LLVKDONJSA-N
XLogP0.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one?
The IUPAC name of (4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one (CID 71758894) is (4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one.
What is the SMILES notation for (4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one?
The canonical SMILES for (4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one is C=C(C)C[C@H]1CCn2nncc2COCCNC1=O.
What is the InChIKey of (4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one?
The InChIKey is JJXYNIVRROWAQO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10(2)7-11-3-5-17-12(8-15-16-17)9-19-6-4-14-13(11)18/h8,11H,1,3-7,9H2,2H3,(H,14,18)/t11-/m1/s1.
What are the key properties of (4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one?
(4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one has a molecular weight of 264.33 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylprop-2-enyl)-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one is sourced from PubChem (CID 71758894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).