(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C11H13BrN2O — CID 15519735

IUPAC(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(Br)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C11H13BrN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1
InChIKeyDWDCLEHDNICBMI-JGVFFNPUSA-N
MW269.14 g/mol
LogP1.32
Rot. Bonds

About (1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 15519735) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is (1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID15519735
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(Br)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C11H13BrN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1
InChIKeyDWDCLEHDNICBMI-JGVFFNPUSA-N
XLogP1.32
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

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CID 10235
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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
(-)-9-Methylcytisine
CID 21139629
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CID 22987762
[3H]cytisine
CID 53321937
(1S,9R)-3-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 12086849
9,11-Diiodo-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CID 44304625

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 15519735) is (1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(Br)ccc2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DWDCLEHDNICBMI-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H13BrN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1.
What are the key properties of (1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 269.14 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 15519735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).