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

C11H13IN2O — CID 52940656

IUPAC(1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@@H]2CN(I)C1
InChIInChI=1S/C11H13IN2O/c12-13-5-8-4-9(7-13)10-2-1-3-11(15)14(10)6-8/h1-3,8-9H,4-7H2/t8-,9-/m1/s1
InChIKeyFUMWGDVEPUJNAC-RKDXNWHRSA-N
MW316.14 g/mol
LogP1.62
Rot. Bonds

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

(1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 52940656) has the molecular formula C11H13IN2O and a molecular weight of 316.14 g/mol. Its IUPAC name is (1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID52940656
Molecular FormulaC11H13IN2O
Molecular Weight316.14 g/mol
Exact Mass316.01
IUPAC Name(1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@@H]2CN(I)C1
InChIInChI=1S/C11H13IN2O/c12-13-5-8-4-9(7-13)10-2-1-3-11(15)14(10)6-8/h1-3,8-9H,4-7H2/t8-,9-/m1/s1
InChIKeyFUMWGDVEPUJNAC-RKDXNWHRSA-N
XLogP1.62
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

Cytisine
CID 10235
1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one
CID 22407
Caulophylline
CID 234566
N-Methylcytisine
CID 670971
Cytisinium, N,N-dimethyl-, iodide
CID 22124
9-Bromo-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CID 9807561
9-Chloro-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CID 9815950
9-Iodo-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CID 9883385
9-Vinyl-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CID 10220032
3-Iodocytisine
CID 11099104
(1R,5S)-9-Bromo-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one
CID 15519735
(-)-9-Methylcytisine
CID 21139629

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 52940656) is (1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@@H]2CN(I)C1.
What is the InChIKey of (1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FUMWGDVEPUJNAC-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H13IN2O/c12-13-5-8-4-9(7-13)10-2-1-3-11(15)14(10)6-8/h1-3,8-9H,4-7H2/t8-,9-/m1/s1.
What are the key properties of (1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-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 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-iodo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 52940656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).