[(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate

C17H19BrN2O3 — CID 124880532

IUPAC[(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCc1noc(CCC(=O)O[C@@H]2CCCCc3c(Br)cccc32)n1
InChIInChI=1S/C17H19BrN2O3/c1-11-19-16(23-20-11)9-10-17(21)22-15-8-3-2-5-12-13(15)6-4-7-14(12)18/h4,6-7,15H,2-3,5,8-10H2,1H3/t15-/m1/s1
InChIKeyLKKKGYOAKFFOGQ-OAHLLOKOSA-N
MW379.25 g/mol
LogP4.08
Rot. Bonds4

About [(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate

[(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 124880532) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is [(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Name[(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID124880532
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name[(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCc1noc(CCC(=O)O[C@@H]2CCCCc3c(Br)cccc32)n1
InChIInChI=1S/C17H19BrN2O3/c1-11-19-16(23-20-11)9-10-17(21)22-15-8-3-2-5-12-13(15)6-4-7-14(12)18/h4,6-7,15H,2-3,5,8-10H2,1H3/t15-/m1/s1
InChIKeyLKKKGYOAKFFOGQ-OAHLLOKOSA-N
XLogP4.08
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of [(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate (CID 124880532) is [(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for [(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for [(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate is Cc1noc(CCC(=O)O[C@@H]2CCCCc3c(Br)cccc32)n1.
What is the InChIKey of [(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is LKKKGYOAKFFOGQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-11-19-16(23-20-11)9-10-17(21)22-15-8-3-2-5-12-13(15)6-4-7-14(12)18/h4,6-7,15H,2-3,5,8-10H2,1H3/t15-/m1/s1.
What are the key properties of [(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate?
[(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 379.25 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-1-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] 3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 124880532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).