(9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one

C12H16N2O — CID 134883765

IUPAC(9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one
SMILESO=C1CC23C[C@@H]4CC(C[C@@H](C4)C2)C3=NN1
InChIInChI=1S/C12H16N2O/c15-10-6-12-4-7-1-8(5-12)3-9(2-7)11(12)14-13-10/h7-9H,1-6H2,(H,13,15)/t7-,8+,9?,12?
InChIKeyJSUFGGJULSVEIF-AYBYRNOTSA-N
MW204.27 g/mol
LogP1.69
Rot. Bonds

About (9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one

(9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one (PubChem CID 134883765) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one.

Molecular Properties

Compound Name(9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one
PubChem CID134883765
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one
SMILESO=C1CC23C[C@@H]4CC(C[C@@H](C4)C2)C3=NN1
InChIInChI=1S/C12H16N2O/c15-10-6-12-4-7-1-8(5-12)3-9(2-7)11(12)14-13-10/h7-9H,1-6H2,(H,13,15)/t7-,8+,9?,12?
InChIKeyJSUFGGJULSVEIF-AYBYRNOTSA-N
XLogP1.69
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one?
The IUPAC name of (9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one (CID 134883765) is (9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one.
What is the SMILES notation for (9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one?
The canonical SMILES for (9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one is O=C1CC23C[C@@H]4CC(C[C@@H](C4)C2)C3=NN1.
What is the InChIKey of (9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one?
The InChIKey is JSUFGGJULSVEIF-AYBYRNOTSA-N. The full InChI is InChI=1S/C12H16N2O/c15-10-6-12-4-7-1-8(5-12)3-9(2-7)11(12)14-13-10/h7-9H,1-6H2,(H,13,15)/t7-,8+,9?,12?.
What are the key properties of (9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one?
(9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one has a molecular weight of 204.27 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-4,5-diazatetracyclo[7.3.1.17,11.01,6]tetradec-5-en-3-one is sourced from PubChem (CID 134883765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).