methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate

C15H16N2O3 — CID 58199972

IUPACmethyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c3c(c(=O)[nH]c12)CCCCN3
InChIInChI=1S/C15H16N2O3/c1-20-15(19)11-7-4-6-9-12-10(5-2-3-8-16-12)14(18)17-13(9)11/h4,6-7,16H,2-3,5,8H2,1H3,(H,17,18)
InChIKeyMKHRVYBRELAAGQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.06
Rot. Bonds1

About methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate

methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate (PubChem CID 58199972) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate
PubChem CID58199972
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c3c(c(=O)[nH]c12)CCCCN3
InChIInChI=1S/C15H16N2O3/c1-20-15(19)11-7-4-6-9-12-10(5-2-3-8-16-12)14(18)17-13(9)11/h4,6-7,16H,2-3,5,8H2,1H3,(H,17,18)
InChIKeyMKHRVYBRELAAGQ-UHFFFAOYSA-N
XLogP2.06
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate?
The IUPAC name of methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate (CID 58199972) is methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate.
What is the SMILES notation for methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate?
The canonical SMILES for methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate is COC(=O)c1cccc2c3c(c(=O)[nH]c12)CCCCN3.
What is the InChIKey of methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate?
The InChIKey is MKHRVYBRELAAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-20-15(19)11-7-4-6-9-12-10(5-2-3-8-16-12)14(18)17-13(9)11/h4,6-7,16H,2-3,5,8H2,1H3,(H,17,18).
What are the key properties of methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate?
methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate is sourced from PubChem (CID 58199972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).