(4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

C11H18N4O2 — CID 71760094

IUPAC(4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESC[C@@H]1COCc2cn(nn2)CC[C@H](C)C(=O)N1
InChIInChI=1S/C11H18N4O2/c1-8-3-4-15-5-10(13-14-15)7-17-6-9(2)12-11(8)16/h5,8-9H,3-4,6-7H2,1-2H3,(H,12,16)/t8-,9+/m0/s1
InChIKeyMRNKZGPGHCJHTA-DTWKUNHWSA-N
MW238.29 g/mol
LogP0.34
Rot. Bonds

About (4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

(4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (PubChem CID 71760094) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.

Molecular Properties

Compound Name(4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
PubChem CID71760094
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name(4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESC[C@@H]1COCc2cn(nn2)CC[C@H](C)C(=O)N1
InChIInChI=1S/C11H18N4O2/c1-8-3-4-15-5-10(13-14-15)7-17-6-9(2)12-11(8)16/h5,8-9H,3-4,6-7H2,1-2H3,(H,12,16)/t8-,9+/m0/s1
InChIKeyMRNKZGPGHCJHTA-DTWKUNHWSA-N
XLogP0.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The IUPAC name of (4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (CID 71760094) is (4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.
What is the SMILES notation for (4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The canonical SMILES for (4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is C[C@@H]1COCc2cn(nn2)CC[C@H](C)C(=O)N1.
What is the InChIKey of (4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The InChIKey is MRNKZGPGHCJHTA-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8-3-4-15-5-10(13-14-15)7-17-6-9(2)12-11(8)16/h5,8-9H,3-4,6-7H2,1-2H3,(H,12,16)/t8-,9+/m0/s1.
What are the key properties of (4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
(4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one has a molecular weight of 238.29 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is sourced from PubChem (CID 71760094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).