(1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C11H13IN2O — CID 11023494

IUPAC(1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(I)c2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C11H13IN2O/c12-9-1-2-10(15)14-6-7-3-8(11(9)14)5-13-4-7/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1
InChIKeyHXIZOYDLQDEFKK-JGVFFNPUSA-N
MW316.14 g/mol
LogP1.16
Rot. Bonds

About (1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11023494) has the molecular formula C11H13IN2O and a molecular weight of 316.14 g/mol. Its IUPAC name is (1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID11023494
Molecular FormulaC11H13IN2O
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Name(1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(I)c2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C11H13IN2O/c12-9-1-2-10(15)14-6-7-3-8(11(9)14)5-13-4-7/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1
InChIKeyHXIZOYDLQDEFKK-JGVFFNPUSA-N
XLogP1.16
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 22987796
(1R,9S)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7685286
(1R,9S)-3-hydroxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;5-hydroxy-1H-pyrimidine-2,4-dione
CID 118864086
7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid
CID 42641684
3,4,5-trimethyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 68554087
(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 101094755
(1R,9S)-3,5-ditritio-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 53321937
(1S)-4-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135017389
(1R,9S)-4-(aminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264046
(1R,9S)-4-(fluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264022
(1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644698
7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 42641796

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11023494) is (1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(I)c2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HXIZOYDLQDEFKK-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H13IN2O/c12-9-1-2-10(15)14-6-7-3-8(11(9)14)5-13-4-7/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1.
What are the key properties of (1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 316.14 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-3-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11023494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).