methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate

C15H19BrN2O2 — CID 23091726

IUPACmethyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate
SMILESCCCN1CCC/C(C(=O)OC)=C\c2cc(Br)cnc21
InChIInChI=1S/C15H19BrN2O2/c1-3-6-18-7-4-5-11(15(19)20-2)8-12-9-13(16)10-17-14(12)18/h8-10H,3-7H2,1-2H3/b11-8+
InChIKeyYBPTZPUMWMNYPW-DHZHZOJOSA-N
MW339.23 g/mol
LogP3.41
Rot. Bonds3

About methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate

methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate (PubChem CID 23091726) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate
PubChem CID23091726
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Namemethyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate
SMILESCCCN1CCC/C(C(=O)OC)=C\c2cc(Br)cnc21
InChIInChI=1S/C15H19BrN2O2/c1-3-6-18-7-4-5-11(15(19)20-2)8-12-9-13(16)10-17-14(12)18/h8-10H,3-7H2,1-2H3/b11-8+
InChIKeyYBPTZPUMWMNYPW-DHZHZOJOSA-N
XLogP3.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate?
The IUPAC name of methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate (CID 23091726) is methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate.
What is the SMILES notation for methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate?
The canonical SMILES for methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate is CCCN1CCC/C(C(=O)OC)=C\c2cc(Br)cnc21.
What is the InChIKey of methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate?
The InChIKey is YBPTZPUMWMNYPW-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-3-6-18-7-4-5-11(15(19)20-2)8-12-9-13(16)10-17-14(12)18/h8-10H,3-7H2,1-2H3/b11-8+.
What are the key properties of methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate?
methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate has a molecular weight of 339.23 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate is sourced from PubChem (CID 23091726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).