(4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

C10H16N4O2 — CID 71760000

IUPAC(4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESC[C@H]1CCn2cc(nn2)COCCNC1=O
InChIInChI=1S/C10H16N4O2/c1-8-2-4-14-6-9(12-13-14)7-16-5-3-11-10(8)15/h6,8H,2-5,7H2,1H3,(H,11,15)/t8-/m0/s1
InChIKeyJPGOOOLHSOBECV-QMMMGPOBSA-N
MW224.26 g/mol
LogP-0.05
Rot. Bonds

About (4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

(4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (PubChem CID 71760000) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is (4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.

Molecular Properties

Compound Name(4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
PubChem CID71760000
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name(4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESC[C@H]1CCn2cc(nn2)COCCNC1=O
InChIInChI=1S/C10H16N4O2/c1-8-2-4-14-6-9(12-13-14)7-16-5-3-11-10(8)15/h6,8H,2-5,7H2,1H3,(H,11,15)/t8-/m0/s1
InChIKeyJPGOOOLHSOBECV-QMMMGPOBSA-N
XLogP-0.05
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 ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The IUPAC name of (4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (CID 71760000) is (4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.
What is the SMILES notation for (4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The canonical SMILES for (4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is C[C@H]1CCn2cc(nn2)COCCNC1=O.
What is the InChIKey of (4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The InChIKey is JPGOOOLHSOBECV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-8-2-4-14-6-9(12-13-14)7-16-5-3-11-10(8)15/h6,8H,2-5,7H2,1H3,(H,11,15)/t8-/m0/s1.
What are the key properties of (4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
(4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one has a molecular weight of 224.26 g/mol, XLogP of -0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is sourced from PubChem (CID 71760000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).