methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate

C18H18BrNO3 — CID 129080218

IUPACmethyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2Br)c(=O)n2c1CCCC2
InChIInChI=1S/C18H18BrNO3/c1-23-18(22)14-11-13(10-12-6-2-3-7-15(12)19)17(21)20-9-5-4-8-16(14)20/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyQAZKYMTZNXTXFP-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.32
Rot. Bonds3

About methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate

methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate (PubChem CID 129080218) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
PubChem CID129080218
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Namemethyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2Br)c(=O)n2c1CCCC2
InChIInChI=1S/C18H18BrNO3/c1-23-18(22)14-11-13(10-12-6-2-3-7-15(12)19)17(21)20-9-5-4-8-16(14)20/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyQAZKYMTZNXTXFP-UHFFFAOYSA-N
XLogP3.32
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate with MolForge

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Related Compounds

ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 145302341
ethyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
CID 129080208
ethyl 6-[(2-chloro-4-methylphenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 126546303
methyl 3-formyl-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 122164337
methyl 3-oxaldehydoyloxy-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 156697134
methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22740051
methyl 6-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 10683917
methyl 6-(2,3-dimethoxyphenyl)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 71733849
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-10-carboxylate
CID 24814270
methyl 6-(2,3-difluoro-4-methoxyphenyl)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 71734042
methyl 3-[(but-2-ynoylamino)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 146108384

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
The IUPAC name of methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate (CID 129080218) is methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate.
What is the SMILES notation for methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
The canonical SMILES for methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate is COC(=O)c1cc(Cc2ccccc2Br)c(=O)n2c1CCCC2.
What is the InChIKey of methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
The InChIKey is QAZKYMTZNXTXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-23-18(22)14-11-13(10-12-6-2-3-7-15(12)19)17(21)20-9-5-4-8-16(14)20/h2-3,6-7,11H,4-5,8-10H2,1H3.
What are the key properties of methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate?
methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate is sourced from PubChem (CID 129080218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).