(1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C12H16N2O2 — CID 91748758

IUPAC(1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN1C[C@@H]2C[C@@H](C1)C(O)n1c2cccc1=O
InChIInChI=1S/C12H16N2O2/c1-13-6-8-5-9(7-13)12(16)14-10(8)3-2-4-11(14)15/h2-4,8-9,12,16H,5-7H2,1H3/t8-,9-,12?/m0/s1
InChIKeyXEYCQYZMQKENBX-VTGJNACWSA-N
MW220.27 g/mol
LogP0.39
Rot. Bonds

About (1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 91748758) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID91748758
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN1C[C@@H]2C[C@@H](C1)C(O)n1c2cccc1=O
InChIInChI=1S/C12H16N2O2/c1-13-6-8-5-9(7-13)12(16)14-10(8)3-2-4-11(14)15/h2-4,8-9,12,16H,5-7H2,1H3/t8-,9-,12?/m0/s1
InChIKeyXEYCQYZMQKENBX-VTGJNACWSA-N
XLogP0.39
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 91748758) is (1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN1C[C@@H]2C[C@@H](C1)C(O)n1c2cccc1=O.
What is the InChIKey of (1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XEYCQYZMQKENBX-VTGJNACWSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-13-6-8-5-9(7-13)12(16)14-10(8)3-2-4-11(14)15/h2-4,8-9,12,16H,5-7H2,1H3/t8-,9-,12?/m0/s1.
What are the key properties of (1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 220.27 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-8-hydroxy-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 91748758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).