(1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C16H19BrN2O3 — CID 110194935

IUPAC(1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc(Br)o1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C16H19BrN2O3/c17-14-5-4-13(22-14)16(21)18-7-10-6-11(9-18)12-2-1-3-15(20)19(12)8-10/h4-5,10-12H,1-3,6-9H2/t10-,11-,12-/m1/s1
InChIKeyQJSFGGGFUWKNFT-IJLUTSLNSA-N
MW367.24 g/mol
LogP2.52
Rot. Bonds1

About (1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110194935) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is (1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110194935
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name(1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc(Br)o1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C16H19BrN2O3/c17-14-5-4-13(22-14)16(21)18-7-10-6-11(9-18)12-2-1-3-15(20)19(12)8-10/h4-5,10-12H,1-3,6-9H2/t10-,11-,12-/m1/s1
InChIKeyQJSFGGGFUWKNFT-IJLUTSLNSA-N
XLogP2.52
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110194935) is (1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(c1ccc(Br)o1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2.
What is the InChIKey of (1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is QJSFGGGFUWKNFT-IJLUTSLNSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c17-14-5-4-13(22-14)16(21)18-7-10-6-11(9-18)12-2-1-3-15(20)19(12)8-10/h4-5,10-12H,1-3,6-9H2/t10-,11-,12-/m1/s1.
What are the key properties of (1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 367.24 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110194935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).